N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H23N3O5S — CID 31966117

IUPACN-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C20H23N3O5S/c1-28-11-5-10-21-19(25)17-15-8-2-3-9-16(15)29-20(17)22-18(24)13-6-4-7-14(12-13)23(26)27/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,21,25)(H,22,24)
InChIKeyZREZUQYMFRFWCV-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.55
Rot. Bonds8

About N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 31966117) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID31966117
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2
InChIInChI=1S/C20H23N3O5S/c1-28-11-5-10-21-19(25)17-15-8-2-3-9-16(15)29-20(17)22-18(24)13-6-4-7-14(12-13)23(26)27/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,21,25)(H,22,24)
InChIKeyZREZUQYMFRFWCV-UHFFFAOYSA-N
XLogP3.55
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitrobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5194591
2-[(3-methoxy-4-methylbenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55413104
propyl 2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4608397
N-(3-methoxypropyl)-2-[[3-(thiophene-2-carbonylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 55380644
2-[(4-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813686
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
N-[3-(3-methoxypropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-3-carboxamide
CID 34138138
2-[(2-bromobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2130928
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
methyl 2-[(3-nitrobenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4628661
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2131008

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 31966117) is N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCCNC(=O)c1c(NC(=O)c2cccc([N+](=O)[O-])c2)sc2c1CCCC2.
What is the InChIKey of N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZREZUQYMFRFWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-28-11-5-10-21-19(25)17-15-8-2-3-9-16(15)29-20(17)22-18(24)13-6-4-7-14(12-13)23(26)27/h4,6-7,12H,2-3,5,8-11H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 417.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 31966117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).