3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide

C21H30ClNOS — CID 4207704

IUPAC3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
SMILESCCCCCCCCCCCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C21H30ClNOS/c1-3-4-5-6-7-8-9-10-11-14-23-21(24)20-19(22)17-13-12-16(2)15-18(17)25-20/h12-13,15H,3-11,14H2,1-2H3,(H,23,24)
InChIKeyRCIIFMMZYJBNSR-UHFFFAOYSA-N
MW380.00 g/mol
LogP7.12
Rot. Bonds11

About 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide (PubChem CID 4207704) has the molecular formula C21H30ClNOS and a molecular weight of 380.00 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
PubChem CID4207704
Molecular FormulaC21H30ClNOS
Molecular Weight380.00 g/mol
Exact Mass379.17
IUPAC Name3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide
SMILESCCCCCCCCCCCNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C21H30ClNOS/c1-3-4-5-6-7-8-9-10-11-14-23-21(24)20-19(22)17-13-12-16(2)15-18(17)25-20/h12-13,15H,3-11,14H2,1-2H3,(H,23,24)
InChIKeyRCIIFMMZYJBNSR-UHFFFAOYSA-N
XLogP7.12
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.00
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322
3-chloro-5-methoxy-N-pentyl-1-benzothiophene-2-carboxamide
CID 19225565
3-chloro-6-methyl-N-(3-morpholin-4-ylpropyl)-1-benzothiophene-2-carboxamide
CID 3579902
3,6-dichloro-N-(6-hydroxyhexyl)-1-benzothiophene-2-carboxamide
CID 103919460
3-amino-N-(5-hydroxypentyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 107323866
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-6-methyl-N-(pyridin-1-ium-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 4278880
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
3,6-dichloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 47099946
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide (CID 4207704) is 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide is CCCCCCCCCCCNC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide?
The InChIKey is RCIIFMMZYJBNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClNOS/c1-3-4-5-6-7-8-9-10-11-14-23-21(24)20-19(22)17-13-12-16(2)15-18(17)25-20/h12-13,15H,3-11,14H2,1-2H3,(H,23,24).
What are the key properties of 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide has a molecular weight of 380.00 g/mol, XLogP of 7.12, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-undecyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4207704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).