N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C16H21N3O2S — CID 26026951

IUPACN-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C16H21N3O2S/c1-11-4-2-3-5-13(11)18-14(20)6-8-19-10-17-15-12(16(19)21)7-9-22-15/h7,9-11,13H,2-6,8H2,1H3,(H,18,20)/t11-,13-/m0/s1
InChIKeySMLUELYNIWOWPB-AAEUAGOBSA-N
MW319.43 g/mol
LogP2.54
Rot. Bonds4

About N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 26026951) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID26026951
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC NameN-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESC[C@H]1CCCC[C@@H]1NC(=O)CCn1cnc2sccc2c1=O
InChIInChI=1S/C16H21N3O2S/c1-11-4-2-3-5-13(11)18-14(20)6-8-19-10-17-15-12(16(19)21)7-9-22-15/h7,9-11,13H,2-6,8H2,1H3,(H,18,20)/t11-,13-/m0/s1
InChIKeySMLUELYNIWOWPB-AAEUAGOBSA-N
XLogP2.54
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 26026951) is N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is C[C@H]1CCCC[C@@H]1NC(=O)CCn1cnc2sccc2c1=O.
What is the InChIKey of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is SMLUELYNIWOWPB-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-4-2-3-5-13(11)18-14(20)6-8-19-10-17-15-12(16(19)21)7-9-22-15/h7,9-11,13H,2-6,8H2,1H3,(H,18,20)/t11-,13-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 319.43 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methylcyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 26026951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).