N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide

C19H22N2O3S — CID 51212232

IUPACN-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCC1COc2ccccc2C1
InChIInChI=1S/C19H22N2O3S/c22-18(6-3-8-20-19(23)16-7-9-25-13-16)21-11-14-10-15-4-1-2-5-17(15)24-12-14/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,20,23)(H,21,22)
InChIKeyNQTQGGAMLAZWOF-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.63
Rot. Bonds7

About N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide

N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide (PubChem CID 51212232) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
PubChem CID51212232
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC NameN-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide
SMILESO=C(CCCNC(=O)c1ccsc1)NCC1COc2ccccc2C1
InChIInChI=1S/C19H22N2O3S/c22-18(6-3-8-20-19(23)16-7-9-25-13-16)21-11-14-10-15-4-1-2-5-17(15)24-12-14/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,20,23)(H,21,22)
InChIKeyNQTQGGAMLAZWOF-UHFFFAOYSA-N
XLogP2.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]thiophene-3-carboxamide
CID 72888189
N-[4-oxo-4-(oxolan-2-ylmethylamino)butyl]thiophene-3-carboxamide
CID 18154527
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 55527335
N-[4-oxo-4-(2-phenylethylamino)butyl]thiophene-3-carboxamide
CID 18108696
3-(2-amino-1,3-thiazol-4-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)propanamide
CID 74247344
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-4-(trifluoromethyl)benzamide
CID 40918040
3-[4-(thiophene-3-carbonylamino)butanoylamino]propanoic acid
CID 119177555
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-(thiophene-3-carbonylamino)propanoate
CID 55375485
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-naphthalen-2-ylacetamide
CID 51212134
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]pyridine-2-carboxamide
CID 99779688
N-[4-(2-hydroxyanilino)-4-oxobutyl]thiophene-3-carboxamide
CID 18126266
N-[[(3S)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
CID 97114800

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide (CID 51212232) is N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide is O=C(CCCNC(=O)c1ccsc1)NCC1COc2ccccc2C1.
What is the InChIKey of N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
The InChIKey is NQTQGGAMLAZWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(6-3-8-20-19(23)16-7-9-25-13-16)21-11-14-10-15-4-1-2-5-17(15)24-12-14/h1-2,4-5,7,9,13-14H,3,6,8,10-12H2,(H,20,23)(H,21,22).
What are the key properties of N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide?
N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide has a molecular weight of 358.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-2H-chromen-3-ylmethylamino)-4-oxobutyl]thiophene-3-carboxamide is sourced from PubChem (CID 51212232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).