2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine

C28H16ClN3S — CID 118551561

IUPAC2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(n1)sc1ccccc12
InChIInChI=1S/C28H16ClN3S/c29-28-30-26(25-20-11-5-7-13-24(20)33-27(25)31-28)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18/h1-16H
InChIKeyPBHLQBVYNBFENO-UHFFFAOYSA-N
MW461.98 g/mol
LogP8.26
Rot. Bonds2

About 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine

2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 118551561) has the molecular formula C28H16ClN3S and a molecular weight of 461.98 g/mol. Its IUPAC name is 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID118551561
Molecular FormulaC28H16ClN3S
Molecular Weight461.98 g/mol
Exact Mass461.08
IUPAC Name2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
SMILESClc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(n1)sc1ccccc12
InChIInChI=1S/C28H16ClN3S/c29-28-30-26(25-20-11-5-7-13-24(20)33-27(25)31-28)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18/h1-16H
InChIKeyPBHLQBVYNBFENO-UHFFFAOYSA-N
XLogP8.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.98
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
9-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidin-2-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 118551410
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162473135
24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)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
CID 130222700
4-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 159884146
2-chloro-4-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210819
2-chloro-4-(3,5-diphenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551559
2-phenyl-4-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
2-(13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 162472722
4-(9-phenylcarbazol-2-yl)-2-(21-phenyl-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(23),19,21-dodecaen-17-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130258960
9-phenyl-3-[1-(9-phenylcarbazol-3-yl)dibenzothiophen-3-yl]carbazole
CID 158654712

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine (CID 118551561) is 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine is Clc1nc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2c(n1)sc1ccccc12.
What is the InChIKey of 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is PBHLQBVYNBFENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16ClN3S/c29-28-30-26(25-20-11-5-7-13-24(20)33-27(25)31-28)17-14-15-23-21(16-17)19-10-4-6-12-22(19)32(23)18-8-2-1-3-9-18/h1-16H.
What are the key properties of 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine?
2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 461.98 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 118551561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).