N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C24H29N3O4S2 — CID 46619267

IUPACN-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C24H29N3O4S2/c1-6-27-23(29)20-16-9-7-13(2)11-19(16)33-22(20)26-24(27)32-14(3)21(28)25-15-8-10-17(30-4)18(12-15)31-5/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,25,28)
InChIKeyZSBJGINPJAKAOM-UHFFFAOYSA-N
MW487.65 g/mol
LogP4.74
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 46619267) has the molecular formula C24H29N3O4S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID46619267
Molecular FormulaC24H29N3O4S2
Molecular Weight487.65 g/mol
Exact Mass487.16
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC(C)C3
InChIInChI=1S/C24H29N3O4S2/c1-6-27-23(29)20-16-9-7-13(2)11-19(16)33-22(20)26-24(27)32-14(3)21(28)25-15-8-10-17(30-4)18(12-15)31-5/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,25,28)
InChIKeyZSBJGINPJAKAOM-UHFFFAOYSA-N
XLogP4.74
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide with MolForge

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Related Compounds

2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46619270
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 42981691
N-(5-chloro-2-pyridinyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 16542081
3-ethyl-7-methyl-2-[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46618999
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-ethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46810746
(2R)-N-carbamoyl-2-[[(7S)-7-methyl-4-oxo-3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 2580775
N-(3,4-dimethoxyphenyl)-2-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 7731827
2-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 3438190
2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4813209
(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)propanamide
CID 8959833
2-[[3-(3-chloro-4-methylphenyl)-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[4-(dimethylamino)phenyl]propanamide
CID 4844489
(2S)-N-cyclopentyl-2-[[(7R)-7-methyl-4-oxo-3-prop-2-enyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 40986564

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 46619267) is N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is CCn1c(SC(C)C(=O)Nc2ccc(OC)c(OC)c2)nc2sc3c(c2c1=O)CCC(C)C3.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is ZSBJGINPJAKAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4S2/c1-6-27-23(29)20-16-9-7-13(2)11-19(16)33-22(20)26-24(27)32-14(3)21(28)25-15-8-10-17(30-4)18(12-15)31-5/h8,10,12-14H,6-7,9,11H2,1-5H3,(H,25,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 487.65 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[(3-ethyl-7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 46619267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).