4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid

C19H19NO5S — CID 120541595

IUPAC4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C19H19NO5S/c21-17(20-11-19(18(22)23)5-7-24-8-6-19)15-9-12-10-25-14-4-2-1-3-13(14)16(12)26-15/h1-4,9H,5-8,10-11H2,(H,20,21)(H,22,23)
InChIKeyLXZFQENURLENGQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP2.92
Rot. Bonds4

About 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid

4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120541595) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID120541595
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Name4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C19H19NO5S/c21-17(20-11-19(18(22)23)5-7-24-8-6-19)15-9-12-10-25-14-4-2-1-3-13(14)16(12)26-15/h1-4,9H,5-8,10-11H2,(H,20,21)(H,22,23)
InChIKeyLXZFQENURLENGQ-UHFFFAOYSA-N
XLogP2.92
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(4-hydroxybenzoyl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 60517158
4H-thieno[3,2-c]chromene-2-carboxylate
CID 2113887
N-[3-(diethylcarbamoyl)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 34400383
N-[2-[di(propan-2-yl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 27231274
N-[2-(furan-2-carbonylamino)ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 134046907
N-[2-(4-methoxyphenyl)ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 27548315
2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
CID 119224142
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4H-thieno[3,2-c]chromene-2-carboxamide;hydrochloride
CID 120947984
3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid
CID 119207717
N'-(3-methylbutanoyl)-4H-thieno[3,2-c]chromene-2-carbohydrazide
CID 24543025
N-[(2R)-1-methoxypropan-2-yl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 41187110
4-[[(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120541597

Frequently Asked Questions

What is the IUPAC name of 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid (CID 120541595) is 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is LXZFQENURLENGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5S/c21-17(20-11-19(18(22)23)5-7-24-8-6-19)15-9-12-10-25-14-4-2-1-3-13(14)16(12)26-15/h1-4,9H,5-8,10-11H2,(H,20,21)(H,22,23).
What are the key properties of 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid?
4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 373.43 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).