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

C16H20N4O3S — CID 8594512

IUPACN-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C16H20N4O3S/c1-10-4-2-3-5-12(10)18-16(23)19-13(21)8-20-9-17-14-11(15(20)22)6-7-24-14/h6-7,9-10,12H,2-5,8H2,1H3,(H2,18,19,21,23)/t10-,12+/m1/s1
InChIKeyMYSMELSBVLHPCF-PWSUYJOCSA-N
MW348.43 g/mol
LogP1.86
Rot. Bonds3

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

N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (PubChem CID 8594512) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
PubChem CID8594512
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC NameN-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1cnc2sccc2c1=O
InChIInChI=1S/C16H20N4O3S/c1-10-4-2-3-5-12(10)18-16(23)19-13(21)8-20-9-17-14-11(15(20)22)6-7-24-14/h6-7,9-10,12H,2-5,8H2,1H3,(H2,18,19,21,23)/t10-,12+/m1/s1
InChIKeyMYSMELSBVLHPCF-PWSUYJOCSA-N
XLogP1.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R,2R)-2-hydroxycyclohexyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 104927943
N-(methylcarbamoyl)-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 8594302
N-[(2-methylcyclohexyl)carbamoyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196083
N-(2-methylcyclohexyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2999724
N-[(2-methylpropan-2-yl)oxy]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 82726092
2-(4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 9001845
N-[(1S,2R)-2-methylcyclohexyl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7886039
N-[(1-hydroxycyclobutyl)methyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 115668775
N-(3-methylpiperidin-4-yl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 120557891
N-[2-(aminomethyl)cyclohexyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide;hydrochloride
CID 119612266
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35236684
N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 35236674

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The IUPAC name of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide (CID 8594512) is N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide.
What is the SMILES notation for N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The canonical SMILES for N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is C[C@@H]1CCCC[C@@H]1NC(=O)NC(=O)Cn1cnc2sccc2c1=O.
What is the InChIKey of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
The InChIKey is MYSMELSBVLHPCF-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-10-4-2-3-5-12(10)18-16(23)19-13(21)8-20-9-17-14-11(15(20)22)6-7-24-14/h6-7,9-10,12H,2-5,8H2,1H3,(H2,18,19,21,23)/t10-,12+/m1/s1.
What are the key properties of N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide?
N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide has a molecular weight of 348.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-2-(4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide is sourced from PubChem (CID 8594512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).