2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone

C18H20ClNO4S — CID 144875205

IUPAC2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CC(O)C(C)(C)O2.NC(=O)c1ccsc1Cl
InChIInChI=1S/C13H16O3.C5H4ClNOS/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11;6-4-3(5(7)8)1-2-9-4/h4-6,12,15H,7H2,1-3H3;1-2H,(H2,7,8)
InChIKeyMLWHTLSZIMADMC-UHFFFAOYSA-N
MW381.88 g/mol
LogP3.46
Rot. Bonds2

About 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone

2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone (PubChem CID 144875205) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone.

Molecular Properties

Compound Name2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
PubChem CID144875205
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)CC(O)C(C)(C)O2.NC(=O)c1ccsc1Cl
InChIInChI=1S/C13H16O3.C5H4ClNOS/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11;6-4-3(5(7)8)1-2-9-4/h4-6,12,15H,7H2,1-3H3;1-2H,(H2,7,8)
InChIKeyMLWHTLSZIMADMC-UHFFFAOYSA-N
XLogP3.46
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] dihydrogen phosphate
CID 118197900
[(3R,4S)-6-acetyl-4-[(2-chlorothiophene-3-carbonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197923
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-amino-4-methylpentanoate;3-chlorobenzamide
CID 144875206
1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
CID 13222916
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;3-chlorobenzamide
CID 144875198
[(3R)-6-acetyl-2,2-dimethyl-3,4-dihydrochromen-3-yl] 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;4-fluorobenzamide
CID 144875177
(2-chlorothiophen-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 130698397
(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate
CID 53304384
(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[2,3-b]pyridine-6-carboxylic acid
CID 164877303
N-[(3S,4R)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiophene-2-carboxamide
CID 70171989
(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
CID 1150962
1-[(1aS,7bR)-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromen-6-yl]ethanone
CID 129383166

Frequently Asked Questions

What is the IUPAC name of 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone?
The IUPAC name of 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone (CID 144875205) is 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone.
What is the SMILES notation for 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone?
The canonical SMILES for 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone is CC(=O)c1ccc2c(c1)CC(O)C(C)(C)O2.NC(=O)c1ccsc1Cl.
What is the InChIKey of 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone?
The InChIKey is MLWHTLSZIMADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3.C5H4ClNOS/c1-8(14)9-4-5-11-10(6-9)7-12(15)13(2,3)16-11;6-4-3(5(7)8)1-2-9-4/h4-6,12,15H,7H2,1-3H3;1-2H,(H2,7,8).
What are the key properties of 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone?
2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone has a molecular weight of 381.88 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorothiophene-3-carboxamide;1-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)ethanone is sourced from PubChem (CID 144875205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).