2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid

C23H27N3O3S — CID 174006933

IUPAC2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid
SMILESNC(=Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2)C1CCCCC1C(=O)O
InChIInChI=1S/C23H27N3O3S/c24-20(15-9-4-5-10-16(15)23(28)29)26-22-19(17-11-6-12-18(17)30-22)21(27)25-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyUFEYSXRNKBBPRR-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.05
Rot. Bonds6

About 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid

2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid (PubChem CID 174006933) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid
PubChem CID174006933
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid
SMILESNC(=Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2)C1CCCCC1C(=O)O
InChIInChI=1S/C23H27N3O3S/c24-20(15-9-4-5-10-16(15)23(28)29)26-22-19(17-11-6-12-18(17)30-22)21(27)25-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H2,24,26)(H,25,27)(H,28,29)
InChIKeyUFEYSXRNKBBPRR-UHFFFAOYSA-N
XLogP4.05
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[(E)-thiophen-2-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6323641
N-benzyl-2-[(Z)-(5-bromofuran-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207215
2-[2-[3-[(4-phenylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]acetyl]cyclohexane-1-carboxylic acid
CID 161434846
2-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-N-benzyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 98300733
(1R,6S)-6-[[3-[(4-methylphenyl)methylcarbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27528552
trans-(1R,2R)-2-[[4-(benzylcarbamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 7366556
N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22525432
2-[2-[[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]amino]-2-oxoethoxy]acetic acid
CID 17377101
N-benzyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717629
2-amino-N-[(4-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22133057
N-[(4-chlorophenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 167066146
2-[(benzylamino)carbamoyl]cyclohexane-1-carboxylic acid
CID 5074302

Frequently Asked Questions

What is the IUPAC name of 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid (CID 174006933) is 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid is NC(=Nc1sc2c(c1C(=O)NCc1ccccc1)CCC2)C1CCCCC1C(=O)O.
What is the InChIKey of 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UFEYSXRNKBBPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c24-20(15-9-4-5-10-16(15)23(28)29)26-22-19(17-11-6-12-18(17)30-22)21(27)25-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H2,24,26)(H,25,27)(H,28,29).
What are the key properties of 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid?
2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid has a molecular weight of 425.55 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-[3-(benzylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamimidoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174006933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).