(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide

C16H15BrClNO2S — CID 8530328

IUPAC(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C16H15BrClNO2S/c1-19(8-13-3-5-15(17)22-13)16(20)11-6-10-7-12(18)2-4-14(10)21-9-11/h2-5,7,11H,6,8-9H2,1H3/t11-/m0/s1
InChIKeyLKUGNYBIHDHTCF-NSHDSACASA-N
MW400.73 g/mol
LogP4.37
Rot. Bonds3

About (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 8530328) has the molecular formula C16H15BrClNO2S and a molecular weight of 400.73 g/mol. Its IUPAC name is (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID8530328
Molecular FormulaC16H15BrClNO2S
Molecular Weight400.73 g/mol
Exact Mass398.97
IUPAC Name(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCN(Cc1ccc(Br)s1)C(=O)[C@@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C16H15BrClNO2S/c1-19(8-13-3-5-15(17)22-13)16(20)11-6-10-7-12(18)2-4-14(10)21-9-11/h2-5,7,11H,6,8-9H2,1H3/t11-/m0/s1
InChIKeyLKUGNYBIHDHTCF-NSHDSACASA-N
XLogP4.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.73
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

(2R)-3-[[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 124693416
(3S)-6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9093113
(3R)-6-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 94182242
N-[(5-bromothiophen-2-yl)methyl]-N-methylazetidine-3-carboxamide
CID 115158927
(3R)-6-chloro-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9090431
N-[(5-bromothiophen-2-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 27839407
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
6-chloro-N-methyl-N-piperidin-4-yl-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441288
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
N'-acetyl-6-chloro-3,4-dihydro-2H-chromene-3-carbohydrazide
CID 47118648
N-[(2-bromophenyl)methyl]-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46420250

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide (CID 8530328) is (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is CN(Cc1ccc(Br)s1)C(=O)[C@@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is LKUGNYBIHDHTCF-NSHDSACASA-N. The full InChI is InChI=1S/C16H15BrClNO2S/c1-19(8-13-3-5-15(17)22-13)16(20)11-6-10-7-12(18)2-4-14(10)21-9-11/h2-5,7,11H,6,8-9H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 400.73 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(5-bromothiophen-2-yl)methyl]-6-chloro-N-methyl-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 8530328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).