N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide

C21H22N2O4S — CID 55334212

IUPACN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c(C)c2c1
InChIInChI=1S/C21H22N2O4S/c1-11-14-10-12(26-2)8-9-15(14)27-18(11)20(25)23-21-17(19(22)24)13-6-4-3-5-7-16(13)28-21/h8-10H,3-7H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyNLRDWHAXQKDCNW-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.43
Rot. Bonds4

About N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 55334212) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
PubChem CID55334212
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c(C)c2c1
InChIInChI=1S/C21H22N2O4S/c1-11-14-10-12(26-2)8-9-15(14)27-18(11)20(25)23-21-17(19(22)24)13-6-4-3-5-7-16(13)28-21/h8-10H,3-7H2,1-2H3,(H2,22,24)(H,23,25)
InChIKeyNLRDWHAXQKDCNW-UHFFFAOYSA-N
XLogP4.43
TPSA94.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 55365636
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 31967291
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754
[(2S)-1-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739080
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 2582619
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7239264
2-[[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 18575794
3,5-dimethyl-N-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]-1-benzofuran-2-carboxamide
CID 1304313
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1219786

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide (CID 55334212) is N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)c(C)c2c1.
What is the InChIKey of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is NLRDWHAXQKDCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-11-14-10-12(26-2)8-9-15(14)27-18(11)20(25)23-21-17(19(22)24)13-6-4-3-5-7-16(13)28-21/h8-10H,3-7H2,1-2H3,(H2,22,24)(H,23,25).
What are the key properties of N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide?
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 398.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55334212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).