2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine

C42H22ClN3OS — CID 137421544

IUPAC2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
SMILESClc1nc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5sc6ccccc6c5c43)cc2)c2c(n1)oc1ccccc12
InChIInChI=1S/C42H22ClN3OS/c43-42-44-38(36-29-13-5-7-15-32(29)47-41(36)45-42)24-17-20-25(21-18-24)46-31-22-19-23-9-1-2-10-26(23)34(31)35-27-11-3-4-12-28(27)40-37(39(35)46)30-14-6-8-16-33(30)48-40/h1-22H
InChIKeyOTQHHFYNAVWJIP-UHFFFAOYSA-N
MW652.18 g/mol
LogP12.47
Rot. Bonds2

About 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine

2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 137421544) has the molecular formula C42H22ClN3OS and a molecular weight of 652.18 g/mol. Its IUPAC name is 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
PubChem CID137421544
Molecular FormulaC42H22ClN3OS
Molecular Weight652.18 g/mol
Exact Mass651.12
IUPAC Name2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
SMILESClc1nc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5sc6ccccc6c5c43)cc2)c2c(n1)oc1ccccc12
InChIInChI=1S/C42H22ClN3OS/c43-42-44-38(36-29-13-5-7-15-32(29)47-41(36)45-42)24-17-20-25(21-18-24)46-31-22-19-23-9-1-2-10-26(23)34(31)35-27-11-3-4-12-28(27)40-37(39(35)46)30-14-6-8-16-33(30)48-40/h1-22H
InChIKeyOTQHHFYNAVWJIP-UHFFFAOYSA-N
XLogP12.47
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.18
LogP ≤ 512.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine with MolForge

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Related Compounds

4-dibenzothiophen-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163673281
2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine;4-phenyl-2-(9-thia-24-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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine;9-thia-24-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 160754613
2-chloro-4-[22-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-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-undecaen-18-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 137421646
4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 163659274
28-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)naphthalen-1-yl]-9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;24-[4-[4-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-9-thia-24-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;24-[8-(17-chloro-21-thia-16,18-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)dibenzothiophen-2-yl]-9-thia-24-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 158627455
2-chloro-4-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 137421889
N-[4-(2-chloro-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]-5-methyl-N-phenylnaphtho[2,1-b][1]benzothiol-6-amine
CID 130222668
2-naphthalen-2-yl-4-(9-thia-24-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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 130222307
28-[4-(3-phenylquinoxalin-2-yl)phenyl]-3-oxa-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 129149827
2-chloro-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 118543898
2-chloro-4-(4-naphthalen-2-ylphenyl)-[1]benzofuro[2,3-d]pyrimidine
CID 118544087
4-(4-naphthalen-2-ylphenyl)-2-(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-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
CID 118551323

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine (CID 137421544) is 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine is Clc1nc(-c2ccc(-n3c4ccc5ccccc5c4c4c5ccccc5c5sc6ccccc6c5c43)cc2)c2c(n1)oc1ccccc12.
What is the InChIKey of 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is OTQHHFYNAVWJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22ClN3OS/c43-42-44-38(36-29-13-5-7-15-32(29)47-41(36)45-42)24-17-20-25(21-18-24)46-31-22-19-23-9-1-2-10-26(23)34(31)35-27-11-3-4-12-28(27)40-37(39(35)46)30-14-6-8-16-33(30)48-40/h1-22H.
What are the key properties of 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine?
2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 652.18 g/mol, XLogP of 12.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(9-thia-28-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,27.019,24]octacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)phenyl]-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 137421544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).