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

C16H15IN2O2S — CID 1325782

IUPAC2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccc(I)c2)sc2c1CCCC2
InChIInChI=1S/C16H15IN2O2S/c17-10-5-3-4-9(8-10)15(21)19-16-13(14(18)20)11-6-1-2-7-12(11)22-16/h3-5,8H,1-2,6-7H2,(H2,18,20)(H,19,21)
InChIKeyMCAYULJSZUKEES-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.58
Rot. Bonds3

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

2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1325782) has the molecular formula C16H15IN2O2S and a molecular weight of 426.28 g/mol. Its IUPAC name is 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1325782
Molecular FormulaC16H15IN2O2S
Molecular Weight426.28 g/mol
Exact Mass425.99
IUPAC Name2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)c2cccc(I)c2)sc2c1CCCC2
InChIInChI=1S/C16H15IN2O2S/c17-10-5-3-4-9(8-10)15(21)19-16-13(14(18)20)11-6-1-2-7-12(11)22-16/h3-5,8H,1-2,6-7H2,(H2,18,20)(H,19,21)
InChIKeyMCAYULJSZUKEES-UHFFFAOYSA-N
XLogP3.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-[[3-(dimethylamino)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17459327
2-[(3-nitrobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5049440
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17335837
2-[(2,5-diiodobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503670
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-3-iodobenzamide
CID 3353734
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(2,6-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219754

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1325782) is 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is NC(=O)c1c(NC(=O)c2cccc(I)c2)sc2c1CCCC2.
What is the InChIKey of 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is MCAYULJSZUKEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2S/c17-10-5-3-4-9(8-10)15(21)19-16-13(14(18)20)11-6-1-2-7-12(11)22-16/h3-5,8H,1-2,6-7H2,(H2,18,20)(H,19,21).
What are the key properties of 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 426.28 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1325782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).