N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

C14H14N4OS2 — CID 7889421

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESC[C@](C#N)(NC(=O)CSc1ncnc2sccc12)C1CC1
InChIInChI=1S/C14H14N4OS2/c1-14(7-15,9-2-3-9)18-11(19)6-21-13-10-4-5-20-12(10)16-8-17-13/h4-5,8-9H,2-3,6H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyKHUYTMHRTPQYDS-CQSZACIVSA-N
MW318.43 g/mol
LogP2.59
Rot. Bonds5

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (PubChem CID 7889421) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
PubChem CID7889421
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide
SMILESC[C@](C#N)(NC(=O)CSc1ncnc2sccc12)C1CC1
InChIInChI=1S/C14H14N4OS2/c1-14(7-15,9-2-3-9)18-11(19)6-21-13-10-4-5-20-12(10)16-8-17-13/h4-5,8-9H,2-3,6H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyKHUYTMHRTPQYDS-CQSZACIVSA-N
XLogP2.59
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide (CID 7889421) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is C[C@](C#N)(NC(=O)CSc1ncnc2sccc12)C1CC1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
The InChIKey is KHUYTMHRTPQYDS-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-14(7-15,9-2-3-9)18-11(19)6-21-13-10-4-5-20-12(10)16-8-17-13/h4-5,8-9H,2-3,6H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide has a molecular weight of 318.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylacetamide is sourced from PubChem (CID 7889421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).