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

C14H20ClNO2S — CID 106154965

IUPACN-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCC(CCCl)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20ClNO2S/c1-18-9-11(6-7-15)16-14(17)13-8-10-4-2-3-5-12(10)19-13/h8,11H,2-7,9H2,1H3,(H,16,17)
InChIKeyPGYRZOFGAGXXJR-UHFFFAOYSA-N
MW301.84 g/mol
LogP3.00
Rot. Bonds6

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

N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 106154965) has the molecular formula C14H20ClNO2S and a molecular weight of 301.84 g/mol. Its IUPAC name is N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID106154965
Molecular FormulaC14H20ClNO2S
Molecular Weight301.84 g/mol
Exact Mass301.09
IUPAC NameN-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOCC(CCCl)NC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H20ClNO2S/c1-18-9-11(6-7-15)16-14(17)13-8-10-4-2-3-5-12(10)19-13/h8,11H,2-7,9H2,1H3,(H,16,17)
InChIKeyPGYRZOFGAGXXJR-UHFFFAOYSA-N
XLogP3.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.84
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methoxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 78800338
N-(1-chloro-4-methylpentan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 106354632
N-(1,3-dihydroxypropan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 65312309
N-(2-chloro-3-methoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 114298734
N-(4-chloro-2-methylbutyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114306086
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-(4-bromobutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 83179713
N-butan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 60629228
N-(4-bromobutan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 83180207
N-(5-bromopentan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 113276054
methyl 2-bromo-3-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)propanoate
CID 103492597
N-(3-oxobutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 64996741

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 106154965) is N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COCC(CCCl)NC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is PGYRZOFGAGXXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S/c1-18-9-11(6-7-15)16-14(17)13-8-10-4-2-3-5-12(10)19-13/h8,11H,2-7,9H2,1H3,(H,16,17).
What are the key properties of N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 301.84 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1-methoxybutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106154965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).