3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid

C18H19NO4S — CID 119207717

IUPAC3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C18H19NO4S/c1-11(2)19(8-7-16(20)21)18(22)15-9-12-10-23-14-6-4-3-5-13(14)17(12)24-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)
InChIKeyGRJWLYKBKVWJOH-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.63
Rot. Bonds5

About 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid

3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid (PubChem CID 119207717) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid
PubChem CID119207717
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)c1cc2c(s1)-c1ccccc1OC2
InChIInChI=1S/C18H19NO4S/c1-11(2)19(8-7-16(20)21)18(22)15-9-12-10-23-14-6-4-3-5-13(14)17(12)24-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21)
InChIKeyGRJWLYKBKVWJOH-UHFFFAOYSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[di(propan-2-yl)amino]ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 27231274
4H-thieno[3,2-c]chromene-2-carboxylate
CID 2113887
methyl 3-[benzyl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoate
CID 55513902
N'-(3-methylbutanoyl)-4H-thieno[3,2-c]chromene-2-carbohydrazide
CID 24543025
2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
CID 119224142
2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
CID 119199749
N-[(2R)-1-methoxypropan-2-yl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 41187110
N-(3-chlorophenyl)-N-propyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877896
N-(4-bromophenyl)-N-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877904
4-[(4H-thieno[3,2-c]chromene-2-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120541595
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4H-thieno[3,2-c]chromene-2-carboxamide
CID 32624170
N-[2-(propan-2-ylcarbamoylamino)phenyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 55964946

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid (CID 119207717) is 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)c1cc2c(s1)-c1ccccc1OC2.
What is the InChIKey of 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid?
The InChIKey is GRJWLYKBKVWJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-11(2)19(8-7-16(20)21)18(22)15-9-12-10-23-14-6-4-3-5-13(14)17(12)24-15/h3-6,9,11H,7-8,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid?
3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid has a molecular weight of 345.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(4H-thieno[3,2-c]chromene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119207717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).