2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid

C16H15N3O3S2 — CID 10522600

IUPAC2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCc1sc2nc(SC(C(=O)O)c3ccccc3)n(N)c(=O)c2c1C
InChIInChI=1S/C16H15N3O3S2/c1-8-9(2)23-13-11(8)14(20)19(17)16(18-13)24-12(15(21)22)10-6-4-3-5-7-10/h3-7,12H,17H2,1-2H3,(H,21,22)
InChIKeyQZDXSQCVDPXGBD-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.71
Rot. Bonds4

About 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid

2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid (PubChem CID 10522600) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid.

Molecular Properties

Compound Name2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid
PubChem CID10522600
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid
SMILESCc1sc2nc(SC(C(=O)O)c3ccccc3)n(N)c(=O)c2c1C
InChIInChI=1S/C16H15N3O3S2/c1-8-9(2)23-13-11(8)14(20)19(17)16(18-13)24-12(15(21)22)10-6-4-3-5-7-10/h3-7,12H,17H2,1-2H3,(H,21,22)
InChIKeyQZDXSQCVDPXGBD-UHFFFAOYSA-N
XLogP2.71
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The IUPAC name of 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid (CID 10522600) is 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid.
What is the SMILES notation for 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The canonical SMILES for 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid is Cc1sc2nc(SC(C(=O)O)c3ccccc3)n(N)c(=O)c2c1C.
What is the InChIKey of 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
The InChIKey is QZDXSQCVDPXGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c1-8-9(2)23-13-11(8)14(20)19(17)16(18-13)24-12(15(21)22)10-6-4-3-5-7-10/h3-7,12H,17H2,1-2H3,(H,21,22).
What are the key properties of 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid?
2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid has a molecular weight of 361.45 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-2-phenylacetic acid is sourced from PubChem (CID 10522600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).