(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone

C16H16INOS — CID 10862217

IUPAC(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1cccc(I)c1)CCCCC2
InChIInChI=1S/C16H16INOS/c17-11-6-4-5-10(9-11)15(19)14-12-7-2-1-3-8-13(12)20-16(14)18/h4-6,9H,1-3,7-8,18H2
InChIKeyRJWXHGCXXMHOCP-UHFFFAOYSA-N
MW397.28 g/mol
LogP4.43
Rot. Bonds2

About (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone

(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone (PubChem CID 10862217) has the molecular formula C16H16INOS and a molecular weight of 397.28 g/mol. Its IUPAC name is (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone
PubChem CID10862217
Molecular FormulaC16H16INOS
Molecular Weight397.28 g/mol
Exact Mass397.00
IUPAC Name(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone
SMILESNc1sc2c(c1C(=O)c1cccc(I)c1)CCCCC2
InChIInChI=1S/C16H16INOS/c17-11-6-4-5-10(9-11)15(19)14-12-7-2-1-3-8-13(12)20-16(14)18/h4-6,9H,1-3,7-8,18H2
InChIKeyRJWXHGCXXMHOCP-UHFFFAOYSA-N
XLogP4.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(3-fluorophenyl)methanone
CID 11129084
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-3-ylmethanone
CID 66603691
2-[(3-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1325782
benzoyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 139994449
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-methylphenyl)methanone
CID 860207
4-(2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)benzonitrile
CID 10858964
2-amino-N,N-dimethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 43174823
(2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-methyl-1H-indol-3-yl)methanone
CID 66603492
2-amino-N-(2,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4514007
2-amino-N'-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbohydrazide
CID 54587438
2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 5151249
2-amino-N-(2-methoxyphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 17380384

Frequently Asked Questions

What is the IUPAC name of (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone?
The IUPAC name of (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone (CID 10862217) is (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone is Nc1sc2c(c1C(=O)c1cccc(I)c1)CCCCC2.
What is the InChIKey of (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone?
The InChIKey is RJWXHGCXXMHOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INOS/c17-11-6-4-5-10(9-11)15(19)14-12-7-2-1-3-8-13(12)20-16(14)18/h4-6,9H,1-3,7-8,18H2.
What are the key properties of (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone?
(2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone has a molecular weight of 397.28 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl)-(3-iodophenyl)methanone is sourced from PubChem (CID 10862217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).