methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C23H16ClN3O5S — CID 2012640

IUPACmethyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C23H16ClN3O5S/c1-3-16-25-26-23(33-16)27-18(11-4-6-12(7-5-11)22(30)31-2)17-19(28)14-10-13(24)8-9-15(14)32-20(17)21(27)29/h4-10,18H,3H2,1-2H3/t18-/m0/s1
InChIKeyNQICCPBEZQZKHG-SFHVURJKSA-N
MW481.92 g/mol
LogP4.40
Rot. Bonds4

About methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 2012640) has the molecular formula C23H16ClN3O5S and a molecular weight of 481.92 g/mol. Its IUPAC name is methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID2012640
Molecular FormulaC23H16ClN3O5S
Molecular Weight481.92 g/mol
Exact Mass481.05
IUPAC Namemethyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)s1
InChIInChI=1S/C23H16ClN3O5S/c1-3-16-25-26-23(33-16)27-18(11-4-6-12(7-5-11)22(30)31-2)17-19(28)14-10-13(24)8-9-15(14)32-20(17)21(27)29/h4-10,18H,3H2,1-2H3/t18-/m0/s1
InChIKeyNQICCPBEZQZKHG-SFHVURJKSA-N
XLogP4.40
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate with MolForge

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Related Compounds

7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707183
7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4253965
(1R)-1-(4-bromophenyl)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014100
(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000032
(1R)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000033
7-bromo-1-(4-chlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2954139
(1R)-7-chloro-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40971201
1-(4-bromophenyl)-7-chloro-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819396
1-(3-chlorophenyl)-7-ethyl-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23473181
(1S)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2007949
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(4-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4535361
7-chloro-1-(3,4-dichlorophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819395

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 2012640) is methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(C(=O)OC)cc2)s1.
What is the InChIKey of methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is NQICCPBEZQZKHG-SFHVURJKSA-N. The full InChI is InChI=1S/C23H16ClN3O5S/c1-3-16-25-26-23(33-16)27-18(11-4-6-12(7-5-11)22(30)31-2)17-19(28)14-10-13(24)8-9-15(14)32-20(17)21(27)29/h4-10,18H,3H2,1-2H3/t18-/m0/s1.
What are the key properties of methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 481.92 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2012640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).