(1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide

C16H19N3O2S — CID 124892405

IUPAC(1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1nc2sccc2c(=O)n1CCNC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C16H19N3O2S/c1-11-18-15-13(7-10-22-15)16(21)19(11)9-8-17-14(20)12-5-3-2-4-6-12/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,17,20)/t12-/m1/s1
InChIKeyQUQMVGPVXAVXCA-GFCCVEGCSA-N
MW317.41 g/mol
LogP2.24
Rot. Bonds4

About (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 124892405) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID124892405
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name(1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1nc2sccc2c(=O)n1CCNC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C16H19N3O2S/c1-11-18-15-13(7-10-22-15)16(21)19(11)9-8-17-14(20)12-5-3-2-4-6-12/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,17,20)/t12-/m1/s1
InChIKeyQUQMVGPVXAVXCA-GFCCVEGCSA-N
XLogP2.24
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide (CID 124892405) is (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide is Cc1nc2sccc2c(=O)n1CCNC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is QUQMVGPVXAVXCA-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-11-18-15-13(7-10-22-15)16(21)19(11)9-8-17-14(20)12-5-3-2-4-6-12/h2-3,7,10,12H,4-6,8-9H2,1H3,(H,17,20)/t12-/m1/s1.
What are the key properties of (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 124892405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).