2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid

C15H17N3O2S2 — CID 176578096

IUPAC2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCc1nc(SCC(=O)O)c2cc(C#CCNC(C)C)sc2n1
InChIInChI=1S/C15H17N3O2S2/c1-9(2)16-6-4-5-11-7-12-14(21-8-13(19)20)17-10(3)18-15(12)22-11/h7,9,16H,6,8H2,1-3H3,(H,19,20)
InChIKeyBDGYUIVVPNZFQF-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid

2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid (PubChem CID 176578096) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
PubChem CID176578096
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid
SMILESCc1nc(SCC(=O)O)c2cc(C#CCNC(C)C)sc2n1
InChIInChI=1S/C15H17N3O2S2/c1-9(2)16-6-4-5-11-7-12-14(21-8-13(19)20)17-10(3)18-15(12)22-11/h7,9,16H,6,8H2,1-3H3,(H,19,20)
InChIKeyBDGYUIVVPNZFQF-UHFFFAOYSA-N
XLogP2.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[6-[3-(1,3-dioxoisoindol-2-yl)prop-1-ynyl]-2-methylthieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
CID 177118731
2-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 83814254
2-(6-methyl-2-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetic acid
CID 91965567
1-(azepan-1-yl)-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylethanone
CID 39075356
N-(methylcarbamoyl)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7888342
1-[2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]pyrrolidin-2-one
CID 7888344
N-benzyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 39075440
N-cyclohexyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-N-methylacetamide
CID 39075427
N-[(4-methoxyphenyl)methyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 16541500
(2S)-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylpropan-1-one
CID 7888355
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 7888379
N-butyl-N-ethyl-2-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 39075413

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The IUPAC name of 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid (CID 176578096) is 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The canonical SMILES for 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid is Cc1nc(SCC(=O)O)c2cc(C#CCNC(C)C)sc2n1.
What is the InChIKey of 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
The InChIKey is BDGYUIVVPNZFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-9(2)16-6-4-5-11-7-12-14(21-8-13(19)20)17-10(3)18-15(12)22-11/h7,9,16H,6,8H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid?
2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid has a molecular weight of 335.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[3-(propan-2-ylamino)prop-1-ynyl]thieno[2,3-d]pyrimidin-4-yl]sulfanylacetic acid is sourced from PubChem (CID 176578096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).