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

C22H21N3O3S — CID 92967173

IUPAC(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-12-4-6-15-18(8-12)29-22-19(15)21(26)24-20(25-22)14(11-23)9-13-5-7-16(27-2)17(10-13)28-3/h5,7,9-10,12H,4,6,8H2,1-3H3,(H,24,25,26)/b14-9-/t12-/m1/s1
InChIKeyHGUFNGUUENHSLR-OJLMPMFISA-N
MW407.50 g/mol
LogP4.19
Rot. Bonds4

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

(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile (PubChem CID 92967173) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
PubChem CID92967173
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC
InChIInChI=1S/C22H21N3O3S/c1-12-4-6-15-18(8-12)29-22-19(15)21(26)24-20(25-22)14(11-23)9-13-5-7-16(27-2)17(10-13)28-3/h5,7,9-10,12H,4,6,8H2,1-3H3,(H,24,25,26)/b14-9-/t12-/m1/s1
InChIKeyHGUFNGUUENHSLR-OJLMPMFISA-N
XLogP4.19
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile
CID 7809373
4-[(E)-2-cyano-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]benzonitrile
CID 42911397
3-(2-methoxynaphthalen-1-yl)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4030650
(E)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912494
(E)-2-(7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 6020261
(E)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 25425325
3-(3,4-dimethoxyphenyl)-2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enenitrile
CID 5091506
(E)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 7912652
(7S)-2-[(Z)-1-chloro-2-(3-fluorophenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586497
(E)-3-(7-methoxy-1-benzofuran-2-yl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 97427451
(7R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586273
2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3991044

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile (CID 92967173) is (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2nc3sc4c(c3c(=O)[nH]2)CC[C@@H](C)C4)cc1OC.
What is the InChIKey of (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile?
The InChIKey is HGUFNGUUENHSLR-OJLMPMFISA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-12-4-6-15-18(8-12)29-22-19(15)21(26)24-20(25-22)14(11-23)9-13-5-7-16(27-2)17(10-13)28-3/h5,7,9-10,12H,4,6,8H2,1-3H3,(H,24,25,26)/b14-9-/t12-/m1/s1.
What are the key properties of (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile?
(Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile has a molecular weight of 407.50 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dimethoxyphenyl)-2-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]prop-2-enenitrile is sourced from PubChem (CID 92967173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).