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

C17H17NO4S — CID 119199749

IUPAC2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-3-17(2,16(20)21)18-15(19)13-8-10-9-22-12-7-5-4-6-11(12)14(10)23-13/h4-8H,3,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCQTGBEYVZYFWNZ-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.29
Rot. Bonds4

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

2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid (PubChem CID 119199749) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
PubChem CID119199749
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid
SMILESCCC(C)(NC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)O
InChIInChI=1S/C17H17NO4S/c1-3-17(2,16(20)21)18-15(19)13-8-10-9-22-12-7-5-4-6-11(12)14(10)23-13/h4-8H,3,9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCQTGBEYVZYFWNZ-UHFFFAOYSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-diethyl-4-oxothieno[3,2-c]chromene-2-carboxamide
CID 5177888
N-[2-(dimethylamino)ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 9550098
ethyl 4-(4H-thieno[3,2-c]chromene-2-carbonyl)piperazine-1-carboxylate
CID 9550945
N-[(4-ethylphenyl)methyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010274
N-[3-(4-propylpiperazin-1-yl)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010279
N-[3-(4-ethylpiperazin-1-yl)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 16010526
ethyl 1-(4H-thieno[3,2-c]chromene-2-carbonyl)piperidine-4-carboxylate
CID 20877853
N-[3-(4-methylpiperidin-1-yl)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877885
N-[3-(3,5-dimethylpiperidino)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877886
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877970
ethyl 2-({4-oxo-4H-thieno[3,2-c]chromen-2-yl}formamido)acetate
CID 15988010
8-Methyl-4-oxo-N-[3-(propan-2-yloxy)propyl]-4H-thieno[3,2-C]chromene-2-carboxamide
CID 16008852

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid?
The IUPAC name of 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid (CID 119199749) is 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid?
The canonical SMILES for 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid is CCC(C)(NC(=O)c1cc2c(s1)-c1ccccc1OC2)C(=O)O.
What is the InChIKey of 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid?
The InChIKey is CQTGBEYVZYFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-3-17(2,16(20)21)18-15(19)13-8-10-9-22-12-7-5-4-6-11(12)14(10)23-13/h4-8H,3,9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid?
2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid has a molecular weight of 331.39 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4H-thieno[3,2-c]chromene-2-carbonylamino)butanoic acid is sourced from PubChem (CID 119199749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).