2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide

C22H22ClN3O3S — CID 134040802

IUPAC2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-2-24-18(27)12-29-14-9-7-13(8-10-14)11-16(23)20-25-21(28)19-15-5-3-4-6-17(15)30-22(19)26-20/h7-11H,2-6,12H2,1H3,(H,24,27)(H,25,26,28)/b16-11-
InChIKeyRWVZZMVMTANEGG-WJDWOHSUSA-N
MW443.96 g/mol
LogP4.12
Rot. Bonds6

About 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide

2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide (PubChem CID 134040802) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide
PubChem CID134040802
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIInChI=1S/C22H22ClN3O3S/c1-2-24-18(27)12-29-14-9-7-13(8-10-14)11-16(23)20-25-21(28)19-15-5-3-4-6-17(15)30-22(19)26-20/h7-11H,2-6,12H2,1H3,(H,24,27)(H,25,26,28)/b16-11-
InChIKeyRWVZZMVMTANEGG-WJDWOHSUSA-N
XLogP4.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide with MolForge

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Related Compounds

2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27129929
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
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
N-ethyl-2-[3-[[2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]acetyl]amino]phenoxy]acetamide
CID 34868039
5-[(E)-2-(4-propoxyphenyl)ethenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 16555289
(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
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
3-[2-(4-chlorophenyl)-1-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)ethenyl]sulfanylpropanoic acid
CID 4838224
5-(4-ethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 1015949
N-[2-(4-tert-butylphenoxy)ethyl]-3-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)propanamide
CID 24548375
10-[(Z)-2-(4-bromothiophen-2-yl)-1-chloroethenyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 30228876
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 7506960

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide (CID 134040802) is 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(/C=C(\Cl)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1.
What is the InChIKey of 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide?
The InChIKey is RWVZZMVMTANEGG-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-2-24-18(27)12-29-14-9-7-13(8-10-14)11-16(23)20-25-21(28)19-15-5-3-4-6-17(15)30-22(19)26-20/h7-11H,2-6,12H2,1H3,(H,24,27)(H,25,26,28)/b16-11-.
What are the key properties of 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide?
2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide has a molecular weight of 443.96 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-chloro-2-(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)ethenyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 134040802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).