2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid

C16H15N3O3S2 — CID 178130970

IUPAC2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid
SMILESCc1cc(SCC(=O)c2ccc(C(C)C(=O)O)s2)n2ccnc2n1
InChIInChI=1S/C16H15N3O3S2/c1-9-7-14(19-6-5-17-16(19)18-9)23-8-11(20)13-4-3-12(24-13)10(2)15(21)22/h3-7,10H,8H2,1-2H3,(H,21,22)
InChIKeyMSYHBKXNIHNXLI-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.26
Rot. Bonds6

About 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid

2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid (PubChem CID 178130970) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid
PubChem CID178130970
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid
SMILESCc1cc(SCC(=O)c2ccc(C(C)C(=O)O)s2)n2ccnc2n1
InChIInChI=1S/C16H15N3O3S2/c1-9-7-14(19-6-5-17-16(19)18-9)23-8-11(20)13-4-3-12(24-13)10(2)15(21)22/h3-7,10H,8H2,1-2H3,(H,21,22)
InChIKeyMSYHBKXNIHNXLI-UHFFFAOYSA-N
XLogP3.26
TPSA84.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[2-[(3-methoxy-7-methyl-1,6-naphthyridin-5-yl)sulfanyl]acetyl]thiophen-2-yl]propanoic acid
CID 178130906
1-[5-(4-hydroxy-1-methylpiperidin-4-yl)thiophen-2-yl]-2-[7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-5-yl]sulfanylethanone
CID 176571849
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(5-chlorothiophen-2-yl)ethanone
CID 38968189
N-cyclopropyl-2-[5-[2-(3-methylimidazo[4,5-c]pyridin-2-yl)sulfanylacetyl]thiophen-2-yl]propanamide
CID 178131138
2-[4-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345148
2-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)sulfanyl]propanoic acid
CID 43395323
2-[5-(2-ethylpyrazol-3-yl)thiophen-2-yl]propanoic acid
CID 146107218
ethyl 4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 47024737
ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98368343
1-(5-bromothiophen-2-yl)-2-(5-methylpyrimidin-2-yl)sulfanylethanone
CID 60971828
2-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117332408
N-[[5-[2-[1-(3-chloro-2-methylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]methyl]acetamide
CID 47024740

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid?
The IUPAC name of 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid (CID 178130970) is 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid.
What is the SMILES notation for 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid?
The canonical SMILES for 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid is Cc1cc(SCC(=O)c2ccc(C(C)C(=O)O)s2)n2ccnc2n1.
What is the InChIKey of 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid?
The InChIKey is MSYHBKXNIHNXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-9-7-14(19-6-5-17-16(19)18-9)23-8-11(20)13-4-3-12(24-13)10(2)15(21)22/h3-7,10H,8H2,1-2H3,(H,21,22).
What are the key properties of 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid?
2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid has a molecular weight of 361.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(7-methylimidazo[1,2-a]pyrimidin-5-yl)sulfanylacetyl]thiophen-2-yl]propanoic acid is sourced from PubChem (CID 178130970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).