N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide

C24H29N3O2S — CID 1453244

IUPACN-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide
SMILESCc1sc2nc(CN(C(=O)CCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H29N3O2S/c1-16-17(2)30-24-22(16)23(29)25-20(26-24)15-27(19-11-7-4-8-12-19)21(28)14-13-18-9-5-3-6-10-18/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3,(H,25,26,29)
InChIKeyCOKHJJJFDNSLOG-UHFFFAOYSA-N
MW423.58 g/mol
LogP4.90
Rot. Bonds6

About N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide

N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide (PubChem CID 1453244) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide
PubChem CID1453244
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameN-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide
SMILESCc1sc2nc(CN(C(=O)CCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C24H29N3O2S/c1-16-17(2)30-24-22(16)23(29)25-20(26-24)15-27(19-11-7-4-8-12-19)21(28)14-13-18-9-5-3-6-10-18/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3,(H,25,26,29)
InChIKeyCOKHJJJFDNSLOG-UHFFFAOYSA-N
XLogP4.90
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide (CID 1453244) is N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide is Cc1sc2nc(CN(C(=O)CCc3ccccc3)C3CCCCC3)[nH]c(=O)c2c1C.
What is the InChIKey of N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide?
The InChIKey is COKHJJJFDNSLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-16-17(2)30-24-22(16)23(29)25-20(26-24)15-27(19-11-7-4-8-12-19)21(28)14-13-18-9-5-3-6-10-18/h3,5-6,9-10,19H,4,7-8,11-15H2,1-2H3,(H,25,26,29).
What are the key properties of N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide?
N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide has a molecular weight of 423.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 1453244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).