5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C23H26ClFN4O5S2 — CID 66851013

IUPAC5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCS(=O)(=O)C(N)C1CCC(COCc2csc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C23H26ClFN4O5S2/c1-36(32,33)19(26)14-4-2-13(6-14)9-34-10-15-11-35-23-18(15)21(30)28-20(29-23)22(31)27-8-12-3-5-17(25)16(24)7-12/h3,5,7,11,13-14,19H,2,4,6,8-10,26H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyKXNHNDTZOMASMX-UHFFFAOYSA-N
MW557.07 g/mol
LogP2.97
Rot. Bonds9

About 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66851013) has the molecular formula C23H26ClFN4O5S2 and a molecular weight of 557.07 g/mol. Its IUPAC name is 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66851013
Molecular FormulaC23H26ClFN4O5S2
Molecular Weight557.07 g/mol
Exact Mass556.10
IUPAC Name5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCS(=O)(=O)C(N)C1CCC(COCc2csc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)C1
InChIInChI=1S/C23H26ClFN4O5S2/c1-36(32,33)19(26)14-4-2-13(6-14)9-34-10-15-11-35-23-18(15)21(30)28-20(29-23)22(31)27-8-12-3-5-17(25)16(24)7-12/h3,5,7,11,13-14,19H,2,4,6,8-10,26H2,1H3,(H,27,31)(H,28,29,30)
InChIKeyKXNHNDTZOMASMX-UHFFFAOYSA-N
XLogP2.97
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66851013) is 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is CS(=O)(=O)C(N)C1CCC(COCc2csc3nc(C(=O)NCc4ccc(F)c(Cl)c4)[nH]c(=O)c23)C1.
What is the InChIKey of 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is KXNHNDTZOMASMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O5S2/c1-36(32,33)19(26)14-4-2-13(6-14)9-34-10-15-11-35-23-18(15)21(30)28-20(29-23)22(31)27-8-12-3-5-17(25)16(24)7-12/h3,5,7,11,13-14,19H,2,4,6,8-10,26H2,1H3,(H,27,31)(H,28,29,30).
What are the key properties of 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 557.07 g/mol, XLogP of 2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[amino(methylsulfonyl)methyl]cyclopentyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66851013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).