6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

C31H29FN4O4S2 — CID 130247938

IUPAC6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NCC3CCCS3(=O)=O)n1)CC2
InChIInChI=1S/C31H29FN4O4S2/c1-19-7-4-10-23(32)28(19)35-30(37)26-17-20-14-15-36(25-12-3-2-9-22(25)29(20)41-26)31(38)24-11-5-13-27(34-24)33-18-21-8-6-16-42(21,39)40/h2-5,7,9-13,17,21H,6,8,14-16,18H2,1H3,(H,33,34)(H,35,37)
InChIKeyOVZADQCSIPFHHB-UHFFFAOYSA-N
MW604.73 g/mol
LogP5.70
Rot. Bonds6

About 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide

6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 130247938) has the molecular formula C31H29FN4O4S2 and a molecular weight of 604.73 g/mol. Its IUPAC name is 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.

Molecular Properties

Compound Name6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID130247938
Molecular FormulaC31H29FN4O4S2
Molecular Weight604.73 g/mol
Exact Mass604.16
IUPAC Name6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NCC3CCCS3(=O)=O)n1)CC2
InChIInChI=1S/C31H29FN4O4S2/c1-19-7-4-10-23(32)28(19)35-30(37)26-17-20-14-15-36(25-12-3-2-9-22(25)29(20)41-26)31(38)24-11-5-13-27(34-24)33-18-21-8-6-16-42(21,39)40/h2-5,7,9-13,17,21H,6,8,14-16,18H2,1H3,(H,33,34)(H,35,37)
InChIKeyOVZADQCSIPFHHB-UHFFFAOYSA-N
XLogP5.70
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 130247938) is 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1cccc(F)c1NC(=O)c1cc2c(s1)-c1ccccc1N(C(=O)c1cccc(NCC3CCCS3(=O)=O)n1)CC2.
What is the InChIKey of 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is OVZADQCSIPFHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4S2/c1-19-7-4-10-23(32)28(19)35-30(37)26-17-20-14-15-36(25-12-3-2-9-22(25)29(20)41-26)31(38)24-11-5-13-27(34-24)33-18-21-8-6-16-42(21,39)40/h2-5,7,9-13,17,21H,6,8,14-16,18H2,1H3,(H,33,34)(H,35,37).
What are the key properties of 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 604.73 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1,1-dioxothiolan-2-yl)methylamino]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 130247938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).