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

C30H26FN3O4S2 — CID 146819422

IUPAC6-[6-[(1,1-dioxothietan-3-yl)methyl]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(CC3CS(=O)(=O)C3)n1)CC2
InChIInChI=1S/C30H26FN3O4S2/c1-18-6-4-9-23(31)27(18)33-29(35)26-15-20-12-13-34(25-11-3-2-8-22(25)28(20)39-26)30(36)24-10-5-7-21(32-24)14-19-16-40(37,38)17-19/h2-11,15,19H,12-14,16-17H2,1H3,(H,33,35)
InChIKeySBTCTQSXGGIWGM-UHFFFAOYSA-N
MW575.69 g/mol
LogP5.30
Rot. Bonds5

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

6-[6-[(1,1-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 146819422) has the molecular formula C30H26FN3O4S2 and a molecular weight of 575.69 g/mol. Its IUPAC name is 6-[6-[(1,1-dioxothietan-3-yl)methyl]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-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
PubChem CID146819422
Molecular FormulaC30H26FN3O4S2
Molecular Weight575.69 g/mol
Exact Mass575.13
IUPAC Name6-[6-[(1,1-dioxothietan-3-yl)methyl]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(CC3CS(=O)(=O)C3)n1)CC2
InChIInChI=1S/C30H26FN3O4S2/c1-18-6-4-9-23(31)27(18)33-29(35)26-15-20-12-13-34(25-11-3-2-8-22(25)28(20)39-26)30(36)24-10-5-7-21(32-24)14-19-16-40(37,38)17-19/h2-11,15,19H,12-14,16-17H2,1H3,(H,33,35)
InChIKeySBTCTQSXGGIWGM-UHFFFAOYSA-N
XLogP5.30
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[6-[(1,1-dioxothietan-3-yl)methyl]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-dioxothietan-3-yl)methyl]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-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 146819422) is 6-[6-[(1,1-dioxothietan-3-yl)methyl]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-dioxothietan-3-yl)methyl]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-dioxothietan-3-yl)methyl]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(CC3CS(=O)(=O)C3)n1)CC2.
What is the InChIKey of 6-[6-[(1,1-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is SBTCTQSXGGIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4S2/c1-18-6-4-9-23(31)27(18)33-29(35)26-15-20-12-13-34(25-11-3-2-8-22(25)28(20)39-26)30(36)24-10-5-7-21(32-24)14-19-16-40(37,38)17-19/h2-11,15,19H,12-14,16-17H2,1H3,(H,33,35).
What are the key properties of 6-[6-[(1,1-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[6-[(1,1-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 575.69 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(1,1-dioxothietan-3-yl)methyl]pyridine-2-carbonyl]-N-(2-fluoro-6-methylphenyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 146819422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).