3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

C27H21BrN6O4S2 — CID 23998043

IUPAC3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc(-c5ccc(Br)cc5)cs4)c(N)c23)cc(OC)c1OC
InChIInChI=1S/C27H21BrN6O4S2/c1-36-17-8-13(9-18(37-2)22(17)38-3)19-15(10-29)24(31)33-26-20(19)21(30)23(40-26)25(35)34-27-32-16(11-39-27)12-4-6-14(28)7-5-12/h4-9,11H,30H2,1-3H3,(H2,31,33)(H,32,34,35)
InChIKeyNJBMZGBRDPHINQ-UHFFFAOYSA-N
MW637.54 g/mol
LogP6.16
Rot. Bonds7

About 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23998043) has the molecular formula C27H21BrN6O4S2 and a molecular weight of 637.54 g/mol. Its IUPAC name is 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23998043
Molecular FormulaC27H21BrN6O4S2
Molecular Weight637.54 g/mol
Exact Mass636.02
IUPAC Name3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
SMILESCOc1cc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc(-c5ccc(Br)cc5)cs4)c(N)c23)cc(OC)c1OC
InChIInChI=1S/C27H21BrN6O4S2/c1-36-17-8-13(9-18(37-2)22(17)38-3)19-15(10-29)24(31)33-26-20(19)21(30)23(40-26)25(35)34-27-32-16(11-39-27)12-4-6-14(28)7-5-12/h4-9,11H,30H2,1-3H3,(H2,31,33)(H,32,34,35)
InChIKeyNJBMZGBRDPHINQ-UHFFFAOYSA-N
XLogP6.16
TPSA158.40 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.54
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23914389
3,6-diamino-5-cyano-N-(6-methyl-2-pyridinyl)-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23998000
3,6-diamino-5-cyano-N-[(4-methylphenyl)methyl]-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23942252
3,6-diamino-5-cyano-N-prop-2-enyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23997955
3,6-diamino-5-cyano-N,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23998046
3,6-diamino-5-cyano-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-4-propan-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 21232473
3,6-diamino-5-cyano-N-(3-methoxyphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 6618684
3,6-diamino-5-cyano-4-(furan-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thieno[2,3-b]pyridine-2-carboxamide
CID 23914391
3,6-diamino-5-cyano-4-(4-ethylphenyl)-N-(1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
CID 23914346
3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1042928
3,6-diamino-N-tert-butyl-5-cyano-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23830110

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide (CID 23998043) is 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is COc1cc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nc(-c5ccc(Br)cc5)cs4)c(N)c23)cc(OC)c1OC.
What is the InChIKey of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is NJBMZGBRDPHINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrN6O4S2/c1-36-17-8-13(9-18(37-2)22(17)38-3)19-15(10-29)24(31)33-26-20(19)21(30)23(40-26)25(35)34-27-32-16(11-39-27)12-4-6-14(28)7-5-12/h4-9,11H,30H2,1-3H3,(H2,31,33)(H,32,34,35).
What are the key properties of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 637.54 g/mol, XLogP of 6.16, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-(3,4,5-trimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23998043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).