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

C15H10BrClN2OS2 — CID 30228876

IUPAC10-[(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
SMILESO=c1[nH]c(/C(Cl)=C/c2cc(Br)cs2)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H10BrClN2OS2/c16-7-4-8(21-6-7)5-10(17)13-18-14(20)12-9-2-1-3-11(9)22-15(12)19-13/h4-6H,1-3H2,(H,18,19,20)/b10-5-
InChIKeyDCNBIOFRALBIED-YHYXMXQVSA-N
MW413.75 g/mol
LogP5.03
Rot. Bonds2

About 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

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 (PubChem CID 30228876) has the molecular formula C15H10BrClN2OS2 and a molecular weight of 413.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[(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
PubChem CID30228876
Molecular FormulaC15H10BrClN2OS2
Molecular Weight413.75 g/mol
Exact Mass411.91
IUPAC Name10-[(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
SMILESO=c1[nH]c(/C(Cl)=C/c2cc(Br)cs2)nc2sc3c(c12)CCC3
InChIInChI=1S/C15H10BrClN2OS2/c16-7-4-8(21-6-7)5-10(17)13-18-14(20)12-9-2-1-3-11(9)22-15(12)19-13/h4-6H,1-3H2,(H,18,19,20)/b10-5-
InChIKeyDCNBIOFRALBIED-YHYXMXQVSA-N
XLogP5.03
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.75
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 27129929
2-[(E)-1-phenylprop-1-en-2-yl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 71740925
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
10-(4-hydroxypiperidine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379675
N-[(3-bromophenyl)methylideneamino]-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxamide
CID 1242204
(2S)-3-methylbutan-2-amine;12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid
CID 158018333
(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-(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
12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-10-carboxylic acid;prop-2-yn-1-amine
CID 160999741
10-(3-oxopiperazine-1-carbonyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 59379471
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1[nH]c(/C(Cl)=C/c2cc(Br)cs2)nc2sc3c(c12)CCC3.
What is the InChIKey of 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?
The InChIKey is DCNBIOFRALBIED-YHYXMXQVSA-N. The full InChI is InChI=1S/C15H10BrClN2OS2/c16-7-4-8(21-6-7)5-10(17)13-18-14(20)12-9-2-1-3-11(9)22-15(12)19-13/h4-6H,1-3H2,(H,18,19,20)/b10-5-.
What are the key properties of 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?
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 has a molecular weight of 413.75 g/mol, XLogP of 5.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 30228876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).