N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C14H18ClNOS — CID 63394701

IUPACN-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2c(s1)CCCC2)N(CCCl)C1CC1
InChIInChI=1S/C14H18ClNOS/c15-7-8-16(11-5-6-11)14(17)13-9-10-3-1-2-4-12(10)18-13/h9,11H,1-8H2
InChIKeyNOKIYXIZGAPJHW-UHFFFAOYSA-N
MW283.82 g/mol
LogP3.47
Rot. Bonds4

About N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 63394701) has the molecular formula C14H18ClNOS and a molecular weight of 283.82 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID63394701
Molecular FormulaC14H18ClNOS
Molecular Weight283.82 g/mol
Exact Mass283.08
IUPAC NameN-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2c(s1)CCCC2)N(CCCl)C1CC1
InChIInChI=1S/C14H18ClNOS/c15-7-8-16(11-5-6-11)14(17)13-9-10-3-1-2-4-12(10)18-13/h9,11H,1-8H2
InChIKeyNOKIYXIZGAPJHW-UHFFFAOYSA-N
XLogP3.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-cyclohexyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 63391752
N-(2-bromoethyl)-N-cyclopropyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 80677653
N-cyclopropyl-N-(pyrrolidin-2-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 104974015
N-propyl-N-pyrrolidin-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63300923
N-cyclopropyl-N-(piperidin-2-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 106627038
ethyl 2-[cyclopropyl(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)amino]acetate
CID 61410169
N-(2-chloroethyl)-N-pentan-3-yl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 63398216
2-[cyclopropyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]propanoic acid
CID 119203319
N-cyclopropyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 33349813
N-(4-aminocyclohexyl)-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 79112974
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
N-(2-chloroethyl)-N-cyclohexyl-4,5-dimethylthiophene-2-carboxamide
CID 65238018

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 63394701) is N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(c1cc2c(s1)CCCC2)N(CCCl)C1CC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is NOKIYXIZGAPJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNOS/c15-7-8-16(11-5-6-11)14(17)13-9-10-3-1-2-4-12(10)18-13/h9,11H,1-8H2.
What are the key properties of N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 283.82 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclopropyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 63394701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).