N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C13H16ClNO3S2 — CID 78910762

IUPACN-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H16ClNO3S2/c14-9-6-20(17,18)7-10(9)15-13(16)12-5-8-3-1-2-4-11(8)19-12/h5,9-10H,1-4,6-7H2,(H,15,16)
InChIKeyOBKQOFOKJSLISU-UHFFFAOYSA-N
MW333.86 g/mol
LogP1.76
Rot. Bonds2

About N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 78910762) has the molecular formula C13H16ClNO3S2 and a molecular weight of 333.86 g/mol. Its IUPAC name is N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID78910762
Molecular FormulaC13H16ClNO3S2
Molecular Weight333.86 g/mol
Exact Mass333.03
IUPAC NameN-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CS(=O)(=O)CC1Cl)c1cc2c(s1)CCCC2
InChIInChI=1S/C13H16ClNO3S2/c14-9-6-20(17,18)7-10(9)15-13(16)12-5-8-3-1-2-4-11(8)19-12/h5,9-10H,1-4,6-7H2,(H,15,16)
InChIKeyOBKQOFOKJSLISU-UHFFFAOYSA-N
XLogP1.76
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.86
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27710092
N-(2-hydroxycyclohexyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 62366470
N-[(1S,2S)-2-hydroxycyclohexyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 104956682
N-(2-bromocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114312122
N-[2-(chloromethyl)cyclopentyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 114179378
N-cycloheptyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7996122
N-(8-azabicyclo[3.2.1]octan-3-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 119456368
N-[(1R,2R)-2-methylcyclohexyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9272819
N-(4-oxocyclohexyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43652917
N-(3-aminocyclobutyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43595018
N'-(1,1-dioxothiolane-3-carbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 55415997
N-[(1R,6R)-6-carbamoylcyclohex-3-en-1-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 122557483

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 78910762) is N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(NC1CS(=O)(=O)CC1Cl)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is OBKQOFOKJSLISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S2/c14-9-6-20(17,18)7-10(9)15-13(16)12-5-8-3-1-2-4-11(8)19-12/h5,9-10H,1-4,6-7H2,(H,15,16).
What are the key properties of N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 333.86 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 78910762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).