4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C24H27N3O6S — CID 22133063

IUPAC4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1c(NC(=O)C2CCC(C(=O)O)CC2)sc2c1CCCC2
InChIInChI=1S/C24H27N3O6S/c28-21(15-8-10-16(11-9-15)24(30)31)26-23-20(18-6-1-2-7-19(18)34-23)22(29)25-13-14-4-3-5-17(12-14)27(32)33/h3-5,12,15-16H,1-2,6-11,13H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyBQOVDSXZQGEDMC-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.29
Rot. Bonds7

About 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 22133063) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID22133063
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1c(NC(=O)C2CCC(C(=O)O)CC2)sc2c1CCCC2
InChIInChI=1S/C24H27N3O6S/c28-21(15-8-10-16(11-9-15)24(30)31)26-23-20(18-6-1-2-7-19(18)34-23)22(29)25-13-14-4-3-5-17(12-14)27(32)33/h3-5,12,15-16H,1-2,6-11,13H2,(H,25,29)(H,26,28)(H,30,31)
InChIKeyBQOVDSXZQGEDMC-UHFFFAOYSA-N
XLogP4.29
TPSA138.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
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

N-benzyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559640
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(cyclohexanecarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 70088395
N-benzyl-2-[[2-(4-nitrophenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126063697
N-(3-methoxypropyl)-2-[(3-nitrobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966117
2-(cyclobutanecarbonylamino)-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 171681933
4-[[3-[[1-(1,3-dioxol-4-yl)-2-phenylethyl]carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 57165692
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
N-benzyl-2-[[2-(3-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16559639
1-[(3-nitrophenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63032292
4-(aminomethyl)-N-[(3-nitrophenyl)methyl]cyclohexane-1-carboxamide
CID 79519883

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 22133063) is 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(NCc1cccc([N+](=O)[O-])c1)c1c(NC(=O)C2CCC(C(=O)O)CC2)sc2c1CCCC2.
What is the InChIKey of 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is BQOVDSXZQGEDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c28-21(15-8-10-16(11-9-15)24(30)31)26-23-20(18-6-1-2-7-19(18)34-23)22(29)25-13-14-4-3-5-17(12-14)27(32)33/h3-5,12,15-16H,1-2,6-11,13H2,(H,25,29)(H,26,28)(H,30,31).
What are the key properties of 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 485.56 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-nitrophenyl)methylcarbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22133063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).