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

C23H26ClN3O4S — CID 66850999

IUPACN-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nc2scc(COCC3CCC(CO)CC3)c2c(=O)[nH]1
InChIInChI=1S/C23H26ClN3O4S/c24-18-3-1-2-16(8-18)9-25-22(30)20-26-21(29)19-17(13-32-23(19)27-20)12-31-11-15-6-4-14(10-28)5-7-15/h1-3,8,13-15,28H,4-7,9-12H2,(H,25,30)(H,26,27,29)
InChIKeyBHHVIOCZKYCNGR-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.88
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 66850999) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID66850999
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC NameN-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1nc2scc(COCC3CCC(CO)CC3)c2c(=O)[nH]1
InChIInChI=1S/C23H26ClN3O4S/c24-18-3-1-2-16(8-18)9-25-22(30)20-26-21(29)19-17(13-32-23(19)27-20)12-31-11-15-6-4-14(10-28)5-7-15/h1-3,8,13-15,28H,4-7,9-12H2,(H,25,30)(H,26,27,29)
InChIKeyBHHVIOCZKYCNGR-UHFFFAOYSA-N
XLogP3.88
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chlorophenyl)methyl]-5-[(4-hydroxycyclohexyl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851472
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-chlorophenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851246
5-[[5-(hydroxymethyl)oxan-2-yl]methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66850781
N-[(3-chlorophenyl)methyl]-5-[(4-methylsulfonylmorpholin-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851186
5-[(3-carbamoylcyclopentyl)methoxymethyl]-N-[(3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851161
5-[(4-carbamoylcyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 58103639
5-[(4-acetamidocyclohexyl)methoxymethyl]-N-[(4-fluoro-3-methoxyphenyl)methyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 58103644
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
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
2-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]cyclohexane-1-carboxylic acid
CID 66850769
N-[(3-chloro-4-fluorophenyl)methyl]-5-[(5-cyano-1,4-dioxan-2-yl)methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
CID 66851784
(2S,5S)-5-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-5-yl]methoxymethyl]-1,4-dioxane-2-carboxylic acid
CID 66850711

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 66850999) is N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is O=C(NCc1cccc(Cl)c1)c1nc2scc(COCC3CCC(CO)CC3)c2c(=O)[nH]1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is BHHVIOCZKYCNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c24-18-3-1-2-16(8-18)9-25-22(30)20-26-21(29)19-17(13-32-23(19)27-20)12-31-11-15-6-4-14(10-28)5-7-15/h1-3,8,13-15,28H,4-7,9-12H2,(H,25,30)(H,26,27,29).
What are the key properties of N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(3-chlorophenyl)methyl]-5-[[4-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 476.00 g/mol, XLogP of 3.88, 8 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-(hydroxymethyl)cyclohexyl]methoxymethyl]-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 66850999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).