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

C24H29N3O4S — CID 92745986

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC
InChIInChI=1S/C24H29N3O4S/c1-14-4-6-16-19(12-14)32-24-22(16)23(29)26-20(27-24)8-9-21(28)25-11-10-15-5-7-17(30-2)18(13-15)31-3/h5,7,13-14H,4,6,8-12H2,1-3H3,(H,25,28)(H,26,27,29)/t14-/m1/s1
InChIKeySDYXXUARIRRSMV-CQSZACIVSA-N
MW455.58 g/mol
LogP3.42
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide (PubChem CID 92745986) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
PubChem CID92745986
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide
SMILESCOc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC
InChIInChI=1S/C24H29N3O4S/c1-14-4-6-16-19(12-14)32-24-22(16)23(29)26-20(27-24)8-9-21(28)25-11-10-15-5-7-17(30-2)18(13-15)31-3/h5,7,13-14H,4,6,8-12H2,1-3H3,(H,25,28)(H,26,27,29)/t14-/m1/s1
InChIKeySDYXXUARIRRSMV-CQSZACIVSA-N
XLogP3.42
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 20930491
N-[2-(ethylamino)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 119507317
3-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9405577
N-[2-(4-methoxyphenyl)ethyl]-3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)propanamide
CID 24595396
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-3-yl)acetamide
CID 2793199
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 50763557
3-[(7R)-7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-(3,4-dimethoxyphenyl)propanamide
CID 92746016
3-(7-tert-butyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(2-phenylethyl)propanamide
CID 20930485
N-[2-(6-methyl-1H-indol-3-yl)ethyl]-3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 86875897
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-[3-(2,2,2-trifluoroethoxy)propyl]propanamide
CID 78861923
3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-N-[(2R)-2-phenylbutyl]propanamide
CID 135733151
3-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119512530

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide (CID 92745986) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide is COc1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?
The InChIKey is SDYXXUARIRRSMV-CQSZACIVSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-14-4-6-16-19(12-14)32-24-22(16)23(29)26-20(27-24)8-9-21(28)25-11-10-15-5-7-17(30-2)18(13-15)31-3/h5,7,13-14H,4,6,8-12H2,1-3H3,(H,25,28)(H,26,27,29)/t14-/m1/s1.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide has a molecular weight of 455.58 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 92745986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).