N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

C16H16N4O2S2 — CID 2472728

IUPACN-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C
InChIInChI=1S/C16H16N4O2S2/c1-9-10(2)24-16-13(9)15(17-8-18-16)23-7-12(21)19-14(22)11-5-4-6-20(11)3/h4-6,8H,7H2,1-3H3,(H,19,21,22)
InChIKeyWPVFKJYCCHKJTF-UHFFFAOYSA-N
MW360.46 g/mol
LogP2.70
Rot. Bonds4

About N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide

N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (PubChem CID 2472728) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
PubChem CID2472728
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC NameN-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide
SMILESCc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C
InChIInChI=1S/C16H16N4O2S2/c1-9-10(2)24-16-13(9)15(17-8-18-16)23-7-12(21)19-14(22)11-5-4-6-20(11)3/h4-6,8H,7H2,1-3H3,(H,19,21,22)
InChIKeyWPVFKJYCCHKJTF-UHFFFAOYSA-N
XLogP2.70
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide (CID 2472728) is N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is Cc1sc2ncnc(SCC(=O)NC(=O)c3cccn3C)c2c1C.
What is the InChIKey of N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is WPVFKJYCCHKJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-9-10(2)24-16-13(9)15(17-8-18-16)23-7-12(21)19-14(22)11-5-4-6-20(11)3/h4-6,8H,7H2,1-3H3,(H,19,21,22).
What are the key properties of N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide?
N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 2472728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).