3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

C23H28ClN3O2S — CID 45247070

IUPAC3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOCCCNC1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1
InChIInChI=1S/C23H28ClN3O2S/c1-2-29-13-5-11-25-17-8-9-18-20(14-17)30-22-21(18)23(28)27(15-26-22)12-10-16-6-3-4-7-19(16)24/h3-4,6-7,15,17,25H,2,5,8-14H2,1H3
InChIKeyVATHRQNYNPCUEX-UHFFFAOYSA-N
MW446.02 g/mol
LogP4.23
Rot. Bonds9

About 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 45247070) has the molecular formula C23H28ClN3O2S and a molecular weight of 446.02 g/mol. Its IUPAC name is 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID45247070
Molecular FormulaC23H28ClN3O2S
Molecular Weight446.02 g/mol
Exact Mass445.16
IUPAC Name3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOCCCNC1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1
InChIInChI=1S/C23H28ClN3O2S/c1-2-29-13-5-11-25-17-8-9-18-20(14-17)30-22-21(18)23(28)27(15-26-22)12-10-16-6-3-4-7-19(16)24/h3-4,6-7,15,17,25H,2,5,8-14H2,1H3
InChIKeyVATHRQNYNPCUEX-UHFFFAOYSA-N
XLogP4.23
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.02
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-chlorophenyl)ethyl]-7-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45194193
3-[(2-chlorophenyl)methyl]-7-[2-(3-fluorophenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45195377
3-butyl-7-(2-propan-2-yloxyethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45213483
3-[2-(2-fluorophenyl)ethyl]-7-[2-(1H-imidazol-5-yl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56852724
(7S)-3-[(2-methoxyphenyl)methyl]-7-(2-phenylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 28811125
3-[(2-methoxyphenyl)methyl]-7-(3-methylsulfanylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45182224
(7R)-3-butyl-7-(2-methylsulfanylethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 125155244
(7R)-3-[2-(2-chlorophenoxy)ethyl]-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7629708
3-butyl-7-[2-(3,4-dimethoxyphenyl)ethylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45198967
3-benzyl-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 56860567
3-[(2-methoxyphenyl)methyl]-7-(2-methylpropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45241172
7-[(3,4-difluorophenyl)methylamino]-3-[2-(2-methoxyphenyl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 45204051

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 45247070) is 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOCCCNC1CCc2c(sc3ncn(CCc4ccccc4Cl)c(=O)c23)C1.
What is the InChIKey of 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VATHRQNYNPCUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O2S/c1-2-29-13-5-11-25-17-8-9-18-20(14-17)30-22-21(18)23(28)27(15-26-22)12-10-16-6-3-4-7-19(16)24/h3-4,6-7,15,17,25H,2,5,8-14H2,1H3.
What are the key properties of 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 446.02 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenyl)ethyl]-7-(3-ethoxypropylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 45247070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).