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

C24H28ClFN4O5S2 — CID 66851353

IUPAC5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]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)CC1
InChIInChI=1S/C24H28ClFN4O5S2/c1-37(33,34)20(27)15-5-2-13(3-6-15)10-35-11-16-12-36-24-19(16)22(31)29-21(30-24)23(32)28-9-14-4-7-18(26)17(25)8-14/h4,7-8,12-13,15,20H,2-3,5-6,9-11,27H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyCVAMJVXNTFBIAQ-UHFFFAOYSA-N
MW571.10 g/mol
LogP3.36
Rot. Bonds9

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

5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66851353) has the molecular formula C24H28ClFN4O5S2 and a molecular weight of 571.10 g/mol. Its IUPAC name is 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66851353
Molecular FormulaC24H28ClFN4O5S2
Molecular Weight571.10 g/mol
Exact Mass570.12
IUPAC Name5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]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)CC1
InChIInChI=1S/C24H28ClFN4O5S2/c1-37(33,34)20(27)15-5-2-13(3-6-15)10-35-11-16-12-36-24-19(16)22(31)29-21(30-24)23(32)28-9-14-4-7-18(26)17(25)8-14/h4,7-8,12-13,15,20H,2-3,5-6,9-11,27H2,1H3,(H,28,32)(H,29,30,31)
InChIKeyCVAMJVXNTFBIAQ-UHFFFAOYSA-N
XLogP3.36
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]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-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66851353) is 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]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)CC1.
What is the InChIKey of 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is CVAMJVXNTFBIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O5S2/c1-37(33,34)20(27)15-5-2-13(3-6-15)10-35-11-16-12-36-24-19(16)22(31)29-21(30-24)23(32)28-9-14-4-7-18(26)17(25)8-14/h4,7-8,12-13,15,20H,2-3,5-6,9-11,27H2,1H3,(H,28,32)(H,29,30,31).
What are the key properties of 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 571.10 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[amino(methylsulfonyl)methyl]cyclohexyl]methoxymethyl]-N-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66851353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).