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

C22H23ClN4O4S — CID 66851246

IUPAC5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESNC(=O)C1CCC(COCc2csc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H23ClN4O4S/c23-16-3-1-2-12(7-16)8-25-21(30)19-26-20(29)17-15(11-32-22(17)27-19)10-31-9-13-4-5-14(6-13)18(24)28/h1-3,7,11,13-14H,4-6,8-10H2,(H2,24,28)(H,25,30)(H,26,27,29)
InChIKeyIYRQGGBKFYRPCG-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.99
Rot. Bonds8

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

5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66851246) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66851246
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESNC(=O)C1CCC(COCc2csc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C22H23ClN4O4S/c23-16-3-1-2-12(7-16)8-25-21(30)19-26-20(29)17-15(11-32-22(17)27-19)10-31-9-13-4-5-14(6-13)18(24)28/h1-3,7,11,13-14H,4-6,8-10H2,(H2,24,28)(H,25,30)(H,26,27,29)
InChIKeyIYRQGGBKFYRPCG-UHFFFAOYSA-N
XLogP2.99
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66851246) is 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is NC(=O)C1CCC(COCc2csc3nc(C(=O)NCc4cccc(Cl)c4)[nH]c(=O)c23)C1.
What is the InChIKey of 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is IYRQGGBKFYRPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c23-16-3-1-2-12(7-16)8-25-21(30)19-26-20(29)17-15(11-32-22(17)27-19)10-31-9-13-4-5-14(6-13)18(24)28/h1-3,7,11,13-14H,4-6,8-10H2,(H2,24,28)(H,25,30)(H,26,27,29).
What are the key properties of 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 474.97 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66851246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).