12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

C19H19N5O2S — CID 1178243

IUPAC12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESC=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(OC)cc3)nnc12
InChIInChI=1S/C19H19N5O2S/c1-5-10-23-16(25)15-11(2)12(3)27-17(15)24-18(21-22-19(23)24)20-13-6-8-14(26-4)9-7-13/h5-9H,1,10H2,2-4H3,(H,20,21)
InChIKeyMKMOREUSUDUARG-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.66
Rot. Bonds5

About 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one

12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (PubChem CID 1178243) has the molecular formula C19H19N5O2S and a molecular weight of 381.46 g/mol. Its IUPAC name is 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.

Molecular Properties

Compound Name12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
PubChem CID1178243
Molecular FormulaC19H19N5O2S
Molecular Weight381.46 g/mol
Exact Mass381.13
IUPAC Name12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one
SMILESC=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(OC)cc3)nnc12
InChIInChI=1S/C19H19N5O2S/c1-5-10-23-16(25)15-11(2)12(3)27-17(15)24-18(21-22-19(23)24)20-13-6-8-14(26-4)9-7-13/h5-9H,1,10H2,2-4H3,(H,20,21)
InChIKeyMKMOREUSUDUARG-UHFFFAOYSA-N
XLogP3.66
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one 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

1-(ethylsulfanyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1361981
4-(4-methoxyphenyl)-7-(propan-2-yl)-1-(propan-2-ylsulfanyl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3811055
7-(2-Methoxyphenyl)-3-prop-2-enylsulfanyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
CID 659420
N-(2-methoxybenzyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 7184630
N-(3-methoxybenzyl)-4-(4-methyl-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
CID 7184635
N-(4-Ethoxyphenyl)-3-{8-methyl-7-oxo-5-thia-1,8,10,11-tetraazatricyclo[7.3.0.0^(2,6)]dodeca-2(6),3,9,11-tetraen-12-YL}propanamide
CID 15988300
N-(3-methoxybenzyl)-4-[4-(3-methoxypropyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019713
N-(4-methoxybenzyl)-4-[4-(3-methylbutyl)-5-oxo-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]butanamide
CID 16019907
4-(4-methoxyphenyl)-1-[(3-methylbutyl)sulfanyl]-7-(propan-2-yl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 3284348
methyl {[4-(4-methoxyphenyl)-5-oxo-4,5,7,8,9,10-hexahydro-6H-cyclohepta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl]sulfanyl}acetate
CID 658947
4-(4-methoxyphenyl)-7-(propan-2-yl)-1-(propylsulfanyl)-6,9-dihydro-7H-pyrano[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2936611
13-Tert-butyl-7-(4-methoxyphenyl)-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 137656017

Frequently Asked Questions

What is the IUPAC name of 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The IUPAC name of 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one (CID 1178243) is 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one.
What is the SMILES notation for 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The canonical SMILES for 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(OC)cc3)nnc12.
What is the InChIKey of 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
The InChIKey is MKMOREUSUDUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O2S/c1-5-10-23-16(25)15-11(2)12(3)27-17(15)24-18(21-22-19(23)24)20-13-6-8-14(26-4)9-7-13/h5-9H,1,10H2,2-4H3,(H,20,21).
What are the key properties of 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one?
12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one has a molecular weight of 381.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-methoxyanilino)-4,5-dimethyl-8-prop-2-enyl-3-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-7-one is sourced from PubChem (CID 1178243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).