2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid

C18H15N3O3S2 — CID 162675726

IUPAC2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
SMILESN#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
InChIInChI=1S/C18H15N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,18,20H,8,10H2,(H,21,24)(H,22,23)
InChIKeyOVFSODMEEKDHLJ-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.55
Rot. Bonds6

About 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid

2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid (PubChem CID 162675726) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
PubChem CID162675726
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid
SMILESN#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
InChIInChI=1S/C18H15N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,18,20H,8,10H2,(H,21,24)(H,22,23)
InChIKeyOVFSODMEEKDHLJ-UHFFFAOYSA-N
XLogP2.55
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid (CID 162675726) is 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid is N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O.
What is the InChIKey of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid?
The InChIKey is OVFSODMEEKDHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c19-9-13-16(14-5-2-6-25-14)20-18(21-17(13)24)26-10-12-4-1-3-11(7-12)8-15(22)23/h1-7,18,20H,8,10H2,(H,21,24)(H,22,23).
What are the key properties of 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid?
2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid has a molecular weight of 385.47 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-cyano-4-oxo-6-thiophen-2-yl-2,3-dihydro-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]acetic acid is sourced from PubChem (CID 162675726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).