N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide

C20H19N3O4S2 — CID 44918308

IUPACN-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCC(C)C2
InChIInChI=1S/C20H19N3O4S2/c1-10-3-5-13-15(7-10)29-20(17(13)19(25)21-2)22-18(24)16-9-11-8-12(23(26)27)4-6-14(11)28-16/h4,6,8-10H,3,5,7H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyYKEKSFHAUYKZQK-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.61
Rot. Bonds4

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

N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 44918308) has the molecular formula C20H19N3O4S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID44918308
Molecular FormulaC20H19N3O4S2
Molecular Weight429.52 g/mol
Exact Mass429.08
IUPAC NameN-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCC(C)C2
InChIInChI=1S/C20H19N3O4S2/c1-10-3-5-13-15(7-10)29-20(17(13)19(25)21-2)22-18(24)16-9-11-8-12(23(26)27)4-6-14(11)28-16/h4,6,8-10H,3,5,7H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyYKEKSFHAUYKZQK-UHFFFAOYSA-N
XLogP4.61
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,4-dinitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3609296
propan-2-yl 2-[(2,4-dinitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5170161
(6R)-2-[(4-acetylbenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474848
(6R)-2-[(3,4-dimethylbenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474866
(6S)-2-[(4-fluorobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474817
(6S)-2-[(2-fluorobenzoyl)amino]-6-methyl-N-(3-nitrophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1319625
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,5-dinitrobenzamide
CID 3490326
(6R)-2-[(3-bromobenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474822
2-[(2,6-dimethoxybenzoyl)amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 44918351
(6R)-2-[[4-(dimethylamino)benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474934
N-[(6S)-6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1,3-benzothiazole-6-carboxamide
CID 7190277
propyl 6-methyl-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4196350

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide (CID 44918308) is N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is CNC(=O)c1c(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2c1CCC(C)C2.
What is the InChIKey of N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is YKEKSFHAUYKZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S2/c1-10-3-5-13-15(7-10)29-20(17(13)19(25)21-2)22-18(24)16-9-11-8-12(23(26)27)4-6-14(11)28-16/h4,6,8-10H,3,5,7H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide?
N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-3-(methylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44918308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).