N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

C23H26N2O4S — CID 2582619

IUPACN-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2
InChIInChI=1S/C23H26N2O4S/c1-14-15-8-3-5-10-17(15)29-20(14)22(27)25-23-19(21(26)24-12-7-13-28-2)16-9-4-6-11-18(16)30-23/h3,5,8,10H,4,6-7,9,11-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyZWQNPWFOJDOEMU-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.70
Rot. Bonds7

About N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide

N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 2582619) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID2582619
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC NameN-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2
InChIInChI=1S/C23H26N2O4S/c1-14-15-8-3-5-10-17(15)29-20(14)22(27)25-23-19(21(26)24-12-7-13-28-2)16-9-4-6-11-18(16)30-23/h3,5,8,10H,4,6-7,9,11-13H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyZWQNPWFOJDOEMU-UHFFFAOYSA-N
XLogP4.70
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-(2-phenylethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1-benzofuran-2-carboxamide
CID 2060285
5-fluoro-N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 31967291
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]quinoline-2-carboxamide
CID 31966137
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
2-[[2-(2,4-dimethylquinolin-3-yl)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55371045
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 31967046
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966117
2-[(2-fluorophenyl)methylamino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 110826363

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide (CID 2582619) is N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide is COCCCNC(=O)c1c(NC(=O)c2oc3ccccc3c2C)sc2c1CCCC2.
What is the InChIKey of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is ZWQNPWFOJDOEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-14-15-8-3-5-10-17(15)29-20(14)22(27)25-23-19(21(26)24-12-7-13-28-2)16-9-4-6-11-18(16)30-23/h3,5,8,10H,4,6-7,9,11-13H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide?
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 2582619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).