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

C22H13N7O4S2 — CID 23914391

IUPAC3,6-diamino-5-cyano-4-(furan-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c(N)c2c1-c1ccco1
InChIInChI=1S/C22H13N7O4S2/c23-8-12-15(14-5-2-6-33-14)16-17(24)18(35-21(16)27-19(12)25)20(30)28-22-26-13(9-34-22)10-3-1-4-11(7-10)29(31)32/h1-7,9H,24H2,(H2,25,27)(H,26,28,30)
InChIKeyLJBRDZWIKBKUFQ-UHFFFAOYSA-N
MW503.53 g/mol
LogP4.88
Rot. Bonds5

About 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

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 (PubChem CID 23914391) has the molecular formula C22H13N7O4S2 and a molecular weight of 503.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,6-diamino-5-cyano-4-(furan-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID23914391
Molecular FormulaC22H13N7O4S2
Molecular Weight503.53 g/mol
Exact Mass503.05
IUPAC Name3,6-diamino-5-cyano-4-(furan-2-yl)-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESN#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c(N)c2c1-c1ccco1
InChIInChI=1S/C22H13N7O4S2/c23-8-12-15(14-5-2-6-33-14)16-17(24)18(35-21(16)27-19(12)25)20(30)28-22-26-13(9-34-22)10-3-1-4-11(7-10)29(31)32/h1-7,9H,24H2,(H2,25,27)(H,26,28,30)
InChIKeyLJBRDZWIKBKUFQ-UHFFFAOYSA-N
XLogP4.88
TPSA186.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1c(N)nc2sc(C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)c(N)c2c1-c1ccco1.
What is the InChIKey of 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?
The InChIKey is LJBRDZWIKBKUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13N7O4S2/c23-8-12-15(14-5-2-6-33-14)16-17(24)18(35-21(16)27-19(12)25)20(30)28-22-26-13(9-34-22)10-3-1-4-11(7-10)29(31)32/h1-7,9H,24H2,(H2,25,27)(H,26,28,30).
What are the key properties of 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?
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 has a molecular weight of 503.53 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23914391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).