N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide

C20H17ClN2O2S — CID 154875780

IUPACN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1csc2ccccc12
InChIInChI=1S/C20H17ClN2O2S/c21-10-18(24)23-19-13-6-2-1-5-12(13)9-16(19)22-20(25)15-11-26-17-8-4-3-7-14(15)17/h1-8,11,16,19H,9-10H2,(H,22,25)(H,23,24)/t16-,19-/m1/s1
InChIKeyONMLWHRNOPXPMI-VQIMIIECSA-N
MW384.89 g/mol
LogP3.65
Rot. Bonds4

About N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide

N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide (PubChem CID 154875780) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide
PubChem CID154875780
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC NameN-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide
SMILESO=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1csc2ccccc12
InChIInChI=1S/C20H17ClN2O2S/c21-10-18(24)23-19-13-6-2-1-5-12(13)9-16(19)22-20(25)15-11-26-17-8-4-3-7-14(15)17/h1-8,11,16,19H,9-10H2,(H,22,25)(H,23,24)/t16-,19-/m1/s1
InChIKeyONMLWHRNOPXPMI-VQIMIIECSA-N
XLogP3.65
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 70272915
N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-cyclopentyl-1,3-oxazole-4-carboxamide
CID 167966362
N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-2-(cyclopropylmethyl)-4-methyl-1,3-oxazole-5-carboxamide
CID 154875791
N-[(3S)-pyrrolidin-3-yl]-1-benzothiophene-3-carboxamide
CID 79688085
1-butyl-N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-6-oxopyridazine-3-carboxamide
CID 154875707
N-(2,5-dichloro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
CID 90746524
N-(1-methylpiperidin-4-yl)-1-benzothiophene-3-carboxamide
CID 25236399
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)-1-benzothiophene-3-carboxamide
CID 90769889
N-(3-aminocyclopentyl)-1-benzothiophene-3-carboxamide
CID 115272862
N-piperidin-3-yl-1-benzothiophene-3-carboxamide;hydrochloride
CID 119426966
N-[(E)-4-chlorobut-2-enyl]-1-benzothiophene-3-carboxamide
CID 81430199
N-(6-chlorohexyl)-1-benzothiophene-3-carboxamide
CID 114008448

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide (CID 154875780) is N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide is O=C(CCl)N[C@@H]1c2ccccc2C[C@H]1NC(=O)c1csc2ccccc12.
What is the InChIKey of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide?
The InChIKey is ONMLWHRNOPXPMI-VQIMIIECSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-10-18(24)23-19-13-6-2-1-5-12(13)9-16(19)22-20(25)15-11-26-17-8-4-3-7-14(15)17/h1-8,11,16,19H,9-10H2,(H,22,25)(H,23,24)/t16-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide?
N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide has a molecular weight of 384.89 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-[(2-chloroacetyl)amino]-2,3-dihydro-1H-inden-2-yl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 154875780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).