5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

C20H23ClN4OS — CID 110311818

IUPAC5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(N3CCCNCC3)[nH]c(=O)c2c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H23ClN4OS/c1-3-15-16(13-5-6-14(21)12(2)11-13)17-18(26)23-20(24-19(17)27-15)25-9-4-7-22-8-10-25/h5-6,11,22H,3-4,7-10H2,1-2H3,(H,23,24,26)
InChIKeyBZJXZGWVOXZBGU-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.98
Rot. Bonds3

About 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one

5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 110311818) has the molecular formula C20H23ClN4OS and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID110311818
Molecular FormulaC20H23ClN4OS
Molecular Weight402.95 g/mol
Exact Mass402.13
IUPAC Name5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1sc2nc(N3CCCNCC3)[nH]c(=O)c2c1-c1ccc(Cl)c(C)c1
InChIInChI=1S/C20H23ClN4OS/c1-3-15-16(13-5-6-14(21)12(2)11-13)17-18(26)23-20(24-19(17)27-15)25-9-4-7-22-8-10-25/h5-6,11,22H,3-4,7-10H2,1-2H3,(H,23,24,26)
InChIKeyBZJXZGWVOXZBGU-UHFFFAOYSA-N
XLogP3.98
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-5-(4-chloro-3-methylphenyl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890552
5-(4-chloro-3-methylphenyl)-6-ethyl-2-(2-methoxyethyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868288
5-(3,4-dichlorophenyl)-6-ethyl-2-propyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868484
2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82057606
2-(1,4-diazepan-1-yl)-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
CID 93204069
5-(3,4-dichlorophenyl)-6-ethyl-2-pyridin-3-yl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889183
5-(4-chloro-3-methylphenyl)-6-methyl-2-(4-methylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888874
6-ethyl-5-(4-methylphenyl)-4-piperazin-1-ylthieno[2,3-d]pyrimidine
CID 28848023
3-[5-(4-chloro-3-methylphenyl)-6-ethyl-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoic acid
CID 28900858
2-(1,4-diazepan-1-yl)-6-methyl-1H-benzimidazole
CID 71022581
5-(4-bromophenyl)-2-[(3-chlorophenyl)methyl]-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 28888480
2-(1-chloroethyl)-5-(3,4-dichlorophenyl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 82065001

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one (CID 110311818) is 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is CCc1sc2nc(N3CCCNCC3)[nH]c(=O)c2c1-c1ccc(Cl)c(C)c1.
What is the InChIKey of 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BZJXZGWVOXZBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4OS/c1-3-15-16(13-5-6-14(21)12(2)11-13)17-18(26)23-20(24-19(17)27-15)25-9-4-7-22-8-10-25/h5-6,11,22H,3-4,7-10H2,1-2H3,(H,23,24,26).
What are the key properties of 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one?
5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 402.95 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloro-3-methylphenyl)-2-(1,4-diazepan-1-yl)-6-ethyl-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 110311818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).