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

C22H13BrN6OS3 — CID 23914389

IUPAC3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(N)c2c1-c1cccs1
InChIInChI=1S/C22H13BrN6OS3/c23-11-5-3-10(4-6-11)13-9-32-22(27-13)29-20(30)18-17(25)16-15(14-2-1-7-31-14)12(8-24)19(26)28-21(16)33-18/h1-7,9H,25H2,(H2,26,28)(H,27,29,30)
InChIKeyDHXFOFIASNTZSK-UHFFFAOYSA-N
MW553.49 g/mol
LogP6.20
Rot. Bonds4

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

3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 23914389) has the molecular formula C22H13BrN6OS3 and a molecular weight of 553.49 g/mol. Its IUPAC name is 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID23914389
Molecular FormulaC22H13BrN6OS3
Molecular Weight553.49 g/mol
Exact Mass551.95
IUPAC Name3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(N)c2c1-c1cccs1
InChIInChI=1S/C22H13BrN6OS3/c23-11-5-3-10(4-6-11)13-9-32-22(27-13)29-20(30)18-17(25)16-15(14-2-1-7-31-14)12(8-24)19(26)28-21(16)33-18/h1-7,9H,25H2,(H2,26,28)(H,27,29,30)
InChIKeyDHXFOFIASNTZSK-UHFFFAOYSA-N
XLogP6.20
TPSA130.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.49
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-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,4-bis(4-methoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 23733033
3,6-diamino-N-(5-chloro-2-pyridinyl)-5-cyano-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 19059793
3,6-diamino-5-cyano-N-(2-methylphenyl)-4-(4-propan-2-ylphenyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1042928
3-amino-5-cyano-6-(methylamino)-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 11290410
3-[(6-amino-3,5-dicyano-4-thiophen-2-yl-2-pyridinyl)sulfanyl]-N-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23861587
3,6-diamino-5-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
CID 23970173
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-4-phenylthieno[2,3-b]pyridine-2-carboxamide
CID 3117016

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[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-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide (CID 23914389) is 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[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-thiophen-2-ylthieno[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-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is N#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4ccc(Br)cc4)cs3)c(N)c2c1-c1cccs1.
What is the InChIKey of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DHXFOFIASNTZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrN6OS3/c23-11-5-3-10(4-6-11)13-9-32-22(27-13)29-20(30)18-17(25)16-15(14-2-1-7-31-14)12(8-24)19(26)28-21(16)33-18/h1-7,9H,25H2,(H2,26,28)(H,27,29,30).
What are the key properties of 3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide?
3,6-diamino-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-cyano-4-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 553.49 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 23914389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).