ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate

C19H20N4O3S — CID 24829188

IUPACethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
SMILESCCOC(=O)NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C19H20N4O3S/c1-2-26-19(25)22-21-18-20-16-15(13-10-6-7-11-14(13)27-16)17(24)23(18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,21)(H,22,25)
InChIKeyQMQABWBWCXKLHH-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.40
Rot. Bonds4

About ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate

ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate (PubChem CID 24829188) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
PubChem CID24829188
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Nameethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate
SMILESCCOC(=O)NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3
InChIInChI=1S/C19H20N4O3S/c1-2-26-19(25)22-21-18-20-16-15(13-10-6-7-11-14(13)27-16)17(24)23(18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,21)(H,22,25)
InChIKeyQMQABWBWCXKLHH-UHFFFAOYSA-N
XLogP3.40
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate 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

N'-[3-(4-methylphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzohydrazide
CID 1212200
N'-[11-(4-methoxyphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]benzohydrazide
CID 1130123
ethyl 3-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 16637362
5-(2-hydroxyethylamino)-4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 2027755
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
methyl (2S)-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanoate
CID 8663143
(2S)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7459596
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
8-methyl-5-phenyl-4-(propylamino)-11-thia-3,5,9-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,3,7,9,12(17)-pentaen-6-one
CID 45375892
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
N-(2,6-diethylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3135507

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate?
The IUPAC name of ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate (CID 24829188) is ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate.
What is the SMILES notation for ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate?
The canonical SMILES for ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate is CCOC(=O)NNc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3.
What is the InChIKey of ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate?
The InChIKey is QMQABWBWCXKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-2-26-19(25)22-21-18-20-16-15(13-10-6-7-11-14(13)27-16)17(24)23(18)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3,(H,20,21)(H,22,25).
What are the key properties of ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate?
ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate has a molecular weight of 384.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)amino]carbamate is sourced from PubChem (CID 24829188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).