N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide

C21H20FN3O2S — CID 108802472

IUPACN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c2cc(F)ccc2n1
InChIInChI=1S/C21H20FN3O2S/c1-10-3-5-13-17(7-10)28-21(18(13)19(23)26)25-20(27)15-8-11(2)24-16-6-4-12(22)9-14(15)16/h4,6,8-10H,3,5,7H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyVFUOQOYHGRBVCP-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.22
Rot. Bonds3

About N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide

N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide (PubChem CID 108802472) has the molecular formula C21H20FN3O2S and a molecular weight of 397.48 g/mol. Its IUPAC name is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
PubChem CID108802472
Molecular FormulaC21H20FN3O2S
Molecular Weight397.48 g/mol
Exact Mass397.13
IUPAC NameN-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c2cc(F)ccc2n1
InChIInChI=1S/C21H20FN3O2S/c1-10-3-5-13-17(7-10)28-21(18(13)19(23)26)25-20(27)15-8-11(2)24-16-6-4-12(22)9-14(15)16/h4,6,8-10H,3,5,7H2,1-2H3,(H2,23,26)(H,25,27)
InChIKeyVFUOQOYHGRBVCP-UHFFFAOYSA-N
XLogP4.22
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide with MolForge

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Related Compounds

2-[(2-chloro-4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17461629
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide
CID 108802498
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylquinoline-4-carboxamide
CID 17065215
ethyl 2-[(6-fluoro-2-methylquinoline-4-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4732263
2-[(2,4-dimethylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5167873
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-8-methyl-2-phenylquinoline-4-carboxamide
CID 28924937
N-[(6S)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylsulfanylpyridine-3-carboxamide
CID 9120064
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
(6S)-2-[(2-methoxy-3-methylbenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7380334
(6S)-2-[(4-cyano-2-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7342449
(6R)-2-[(2-methoxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673594

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide?
The IUPAC name of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide (CID 108802472) is N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)c2cc(F)ccc2n1.
What is the InChIKey of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide?
The InChIKey is VFUOQOYHGRBVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2S/c1-10-3-5-13-17(7-10)28-21(18(13)19(23)26)25-20(27)15-8-11(2)24-16-6-4-12(22)9-14(15)16/h4,6,8-10H,3,5,7H2,1-2H3,(H2,23,26)(H,25,27).
What are the key properties of N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide?
N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-6-fluoro-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 108802472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).