3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide

C33H39N11OS2 — CID 157475799

IUPAC3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCCN(c2ccncc2)CC1.NC(=O)c1sc2nccc(N3CCCN(c4ccncc4)CC3)c2c1N
InChIInChI=1S/C18H20N6OS.C15H19N5S/c19-15-14-13(4-7-22-18(14)26-16(15)17(20)25)24-9-1-8-23(10-11-24)12-2-5-21-6-3-12;1-12(14(11-16)15(17)21)19-7-2-8-20(10-9-19)13-3-5-18-6-4-13/h2-7H,1,8-11,19H2,(H2,20,25);3-6H,2,7-10H2,1H3,(H2,17,21)/b;14-12-
InChIKeyBVOQCMXRHHNOCO-PIZQYTCVSA-N
MW669.89 g/mol
LogP3.77
Rot. Bonds6

About 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide

3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide (PubChem CID 157475799) has the molecular formula C33H39N11OS2 and a molecular weight of 669.89 g/mol. Its IUPAC name is 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide.

Molecular Properties

Compound Name3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide
PubChem CID157475799
Molecular FormulaC33H39N11OS2
Molecular Weight669.89 g/mol
Exact Mass669.28
IUPAC Name3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide
SMILESC/C(=C(\C#N)C(N)=S)N1CCCN(c2ccncc2)CC1.NC(=O)c1sc2nccc(N3CCCN(c4ccncc4)CC3)c2c1N
InChIInChI=1S/C18H20N6OS.C15H19N5S/c19-15-14-13(4-7-22-18(14)26-16(15)17(20)25)24-9-1-8-23(10-11-24)12-2-5-21-6-3-12;1-12(14(11-16)15(17)21)19-7-2-8-20(10-9-19)13-3-5-18-6-4-13/h2-7H,1,8-11,19H2,(H2,20,25);3-6H,2,7-10H2,1H3,(H2,17,21)/b;14-12-
InChIKeyBVOQCMXRHHNOCO-PIZQYTCVSA-N
XLogP3.77
TPSA170.55 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.89
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide?
The IUPAC name of 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide (CID 157475799) is 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide.
What is the SMILES notation for 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide?
The canonical SMILES for 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide is C/C(=C(\C#N)C(N)=S)N1CCCN(c2ccncc2)CC1.NC(=O)c1sc2nccc(N3CCCN(c4ccncc4)CC3)c2c1N.
What is the InChIKey of 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide?
The InChIKey is BVOQCMXRHHNOCO-PIZQYTCVSA-N. The full InChI is InChI=1S/C18H20N6OS.C15H19N5S/c19-15-14-13(4-7-22-18(14)26-16(15)17(20)25)24-9-1-8-23(10-11-24)12-2-5-21-6-3-12;1-12(14(11-16)15(17)21)19-7-2-8-20(10-9-19)13-3-5-18-6-4-13/h2-7H,1,8-11,19H2,(H2,20,25);3-6H,2,7-10H2,1H3,(H2,17,21)/b;14-12-.
What are the key properties of 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide?
3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide has a molecular weight of 669.89 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-pyridin-4-yl-1,4-diazepan-1-yl)thieno[2,3-b]pyridine-2-carboxamide;(Z)-2-cyano-3-(4-pyridin-4-yl-1,4-diazepan-1-yl)but-2-enethioamide is sourced from PubChem (CID 157475799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).