(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

C19H14ClN3O3S — CID 135824560

IUPAC(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H14ClN3O3S/c20-12-6-9(7-13(24)16(12)25)5-10(8-21)17-22-18(26)15-11-3-1-2-4-14(11)27-19(15)23-17/h5-7,24-25H,1-4H2,(H,22,23,26)/b10-5+
InChIKeyNEVCWWJQOSAXMU-BJMVGYQFSA-N
MW399.86 g/mol
LogP3.99
Rot. Bonds2

About (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile

(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (PubChem CID 135824560) has the molecular formula C19H14ClN3O3S and a molecular weight of 399.86 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
PubChem CID135824560
Molecular FormulaC19H14ClN3O3S
Molecular Weight399.86 g/mol
Exact Mass399.04
IUPAC Name(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIInChI=1S/C19H14ClN3O3S/c20-12-6-9(7-13(24)16(12)25)5-10(8-21)17-22-18(26)15-11-3-1-2-4-14(11)27-19(15)23-17/h5-7,24-25H,1-4H2,(H,22,23,26)/b10-5+
InChIKeyNEVCWWJQOSAXMU-BJMVGYQFSA-N
XLogP3.99
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,6-difluorophenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 7912499
5-[(E)-2-(3-chloro-4,5-dihydroxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 135824559
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
3-[5-(2-chlorophenyl)furan-2-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 4736269
(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-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-3-quinoxalin-2-ylprop-2-enenitrile
CID 8785054
(E)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 135847769
(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
(E)-3-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile
CID 6223765
(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
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
10-[(Z)-1-chloro-2-(4-hydroxyphenyl)ethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 135809676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile (CID 135824560) is (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(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 (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is N#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1nc2sc3c(c2c(=O)[nH]1)CCCC3.
What is the InChIKey of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
The InChIKey is NEVCWWJQOSAXMU-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H14ClN3O3S/c20-12-6-9(7-13(24)16(12)25)5-10(8-21)17-22-18(26)15-11-3-1-2-4-14(11)27-19(15)23-17/h5-7,24-25H,1-4H2,(H,22,23,26)/b10-5+.
What are the key properties of (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile?
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile has a molecular weight of 399.86 g/mol, XLogP of 3.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135824560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).