5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid

C16H15NO4S — CID 122111115

IUPAC5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2COc3ccccc3C2)s1
InChIInChI=1S/C16H15NO4S/c18-15(17-8-12-5-6-14(22-12)16(19)20)11-7-10-3-1-2-4-13(10)21-9-11/h1-6,11H,7-9H2,(H,17,18)(H,19,20)
InChIKeyLXOFFQQDHULNPM-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.31
Rot. Bonds4

About 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid

5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 122111115) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid
PubChem CID122111115
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNC(=O)C2COc3ccccc3C2)s1
InChIInChI=1S/C16H15NO4S/c18-15(17-8-12-5-6-14(22-12)16(19)20)11-7-10-3-1-2-4-13(10)21-9-11/h1-6,11H,7-9H2,(H,17,18)(H,19,20)
InChIKeyLXOFFQQDHULNPM-UHFFFAOYSA-N
XLogP2.31
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115577899
(3R)-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 51546919
(3S)-N-(furan-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97275381
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
5-[(2,3-dihydro-1H-inden-2-ylamino)methyl]thiophene-2-carboxylic acid
CID 114009348
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578103
(3S)-N-[(3-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 92713196
(3S)-N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97279784
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 61022270

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid (CID 122111115) is 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNC(=O)C2COc3ccccc3C2)s1.
What is the InChIKey of 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is LXOFFQQDHULNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c18-15(17-8-12-5-6-14(22-12)16(19)20)11-7-10-3-1-2-4-13(10)21-9-11/h1-6,11H,7-9H2,(H,17,18)(H,19,20).
What are the key properties of 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid?
5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 317.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dihydro-2H-chromene-3-carbonylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122111115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).