N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C22H24ClN3O4S — CID 66851472

IUPACN-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nc2scc(COCC3CCC(O)CC3)c2c(=O)[nH]1
InChIInChI=1S/C22H24ClN3O4S/c23-16-3-1-2-14(8-16)9-24-21(29)19-25-20(28)18-15(12-31-22(18)26-19)11-30-10-13-4-6-17(27)7-5-13/h1-3,8,12-13,17,27H,4-7,9-11H2,(H,24,29)(H,25,26,28)
InChIKeyKYVNZEXHVRMWEN-UHFFFAOYSA-N
MW461.97 g/mol
LogP3.64
Rot. Bonds7

About N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66851472) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66851472
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC NameN-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nc2scc(COCC3CCC(O)CC3)c2c(=O)[nH]1
InChIInChI=1S/C22H24ClN3O4S/c23-16-3-1-2-14(8-16)9-24-21(29)19-25-20(28)18-15(12-31-22(18)26-19)11-30-10-13-4-6-17(27)7-5-13/h1-3,8,12-13,17,27H,4-7,9-11H2,(H,24,29)(H,25,26,28)
InChIKeyKYVNZEXHVRMWEN-UHFFFAOYSA-N
XLogP3.64
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66851472) is N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is O=C(NCc1cccc(Cl)c1)c1nc2scc(COCC3CCC(O)CC3)c2c(=O)[nH]1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is KYVNZEXHVRMWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c23-16-3-1-2-14(8-16)9-24-21(29)19-25-20(28)18-15(12-31-22(18)26-19)11-30-10-13-4-6-17(27)7-5-13/h1-3,8,12-13,17,27H,4-7,9-11H2,(H,24,29)(H,25,26,28).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 461.97 g/mol, XLogP of 3.64, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66851472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).