2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine

C34H17ClN4S — CID 130260242

IUPAC2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c2sc3ccccc3c2n1
InChIInChI=1S/C34H17ClN4S/c35-34-36-29-21-12-4-8-16-27(21)40-32(29)33(37-34)39-25-14-6-2-10-19(25)23-17-22-18-9-1-5-13-24(18)38-26-15-7-3-11-20(26)28(30(22)38)31(23)39/h1-17H
InChIKeyRORWVEZRNYFZOA-UHFFFAOYSA-N
MW549.06 g/mol
LogP9.75
Rot. Bonds1

About 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 130260242) has the molecular formula C34H17ClN4S and a molecular weight of 549.06 g/mol. Its IUPAC name is 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID130260242
Molecular FormulaC34H17ClN4S
Molecular Weight549.06 g/mol
Exact Mass548.09
IUPAC Name2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESClc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c2sc3ccccc3c2n1
InChIInChI=1S/C34H17ClN4S/c35-34-36-29-21-12-4-8-16-27(21)40-32(29)33(37-34)39-25-14-6-2-10-19(25)23-17-22-18-9-1-5-13-24(18)38-26-15-7-3-11-20(26)28(30(22)38)31(23)39/h1-17H
InChIKeyRORWVEZRNYFZOA-UHFFFAOYSA-N
XLogP9.75
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.06
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 130222435
24-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130222384
2-benzo[c]carbazol-7-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258335
4-carbazol-9-yl-2-(12,21-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258230
4-carbazol-9-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130259201
4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258596
2-benzo[c]carbazol-7-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-benzo[c]carbazol-7-yl-2-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;2-carbazol-9-yl-4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),4,6,8,11,13,15,17,20,22,24,26,28-tetradecaen-3-yl)-2-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 159606149
2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157276230
2-benzo[c]carbazol-7-yl-4-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzofuro[3,2-d]pyrimidine;4-carbazol-9-yl-2-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 157103090
18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-22-(9-phenylcarbazol-3-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19(24),20,22-undecaene;18-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azaheptacyclo[15.11.0.02,10.03,8.011,16.019,28.021,26]octacosa-1(17),2(10),3,5,7,11,13,15,19,21,23,25,27-tridecaene
CID 158666868
4-benzo[c]carbazol-7-yl-2-(12,27-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaen-27-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 130258307
9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11(16),12,14,18,20,22-undecaene
CID 137421635

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 130260242) is 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine is Clc1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)c2sc3ccccc3c2n1.
What is the InChIKey of 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RORWVEZRNYFZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17ClN4S/c35-34-36-29-21-12-4-8-16-27(21)40-32(29)33(37-34)39-25-14-6-2-10-19(25)23-17-22-18-9-1-5-13-24(18)38-26-15-7-3-11-20(26)28(30(22)38)31(23)39/h1-17H.
What are the key properties of 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 549.06 g/mol, XLogP of 9.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 130260242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).