N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide

C24H28N2O3S — CID 45154972

IUPACN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NCC(c3cccs3)N3CCCCCC3)cc(=O)c2cc1C
InChIInChI=1S/C24H28N2O3S/c1-16-12-18-20(27)14-22(29-21(18)13-17(16)2)24(28)25-15-19(23-8-7-11-30-23)26-9-5-3-4-6-10-26/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,25,28)
InChIKeySKDBCGKAQISRBP-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.82
Rot. Bonds5

About N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide

N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide (PubChem CID 45154972) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
PubChem CID45154972
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC NameN-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
SMILESCc1cc2oc(C(=O)NCC(c3cccs3)N3CCCCCC3)cc(=O)c2cc1C
InChIInChI=1S/C24H28N2O3S/c1-16-12-18-20(27)14-22(29-21(18)13-17(16)2)24(28)25-15-19(23-8-7-11-30-23)26-9-5-3-4-6-10-26/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,25,28)
InChIKeySKDBCGKAQISRBP-UHFFFAOYSA-N
XLogP4.82
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,7-dimethyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35574665
6-methyl-4-oxo-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35573765
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-ethyl-4-oxochromene-2-carboxamide
CID 35575834
6-ethyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-thiophen-2-ylethyl]chromene-2-carboxamide
CID 35574647
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6-chloro-4-oxochromene-2-carboxamide
CID 35575825
N-[(2S)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-7-bromo-4-oxochromene-2-carboxamide
CID 35575728
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,8-dimethyl-4-oxochromene-2-carboxamide;hydrochloride
CID 146052473
6-chloro-4-oxo-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)chromene-2-carboxamide;hydrochloride
CID 52985434
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide
CID 43843779
6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578842
N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-4-oxochromene-2-carboxamide
CID 42896547
6-chloro-7-methyl-4-oxo-N-[(2R)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578846

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide (CID 45154972) is N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide is Cc1cc2oc(C(=O)NCC(c3cccs3)N3CCCCCC3)cc(=O)c2cc1C.
What is the InChIKey of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide?
The InChIKey is SKDBCGKAQISRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-12-18-20(27)14-22(29-21(18)13-17(16)2)24(28)25-15-19(23-8-7-11-30-23)26-9-5-3-4-6-10-26/h7-8,11-14,19H,3-6,9-10,15H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide?
N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)-2-thiophen-2-ylethyl]-6,7-dimethyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 45154972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).