(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H17Cl2N3O3S — CID 2019422

IUPAC(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C23H17Cl2N3O3S/c1-11(2)9-17-26-27-23(32-17)28-19(12-7-8-14(24)15(25)10-12)18-20(29)13-5-3-4-6-16(13)31-21(18)22(28)30/h3-8,10-11,19H,9H2,1-2H3/t19-/m0/s1
InChIKeyUDFCRVXSSXZTBA-IBGZPJMESA-N
MW486.38 g/mol
LogP5.90
Rot. Bonds4

About (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2019422) has the molecular formula C23H17Cl2N3O3S and a molecular weight of 486.38 g/mol. Its IUPAC name is (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2019422
Molecular FormulaC23H17Cl2N3O3S
Molecular Weight486.38 g/mol
Exact Mass485.04
IUPAC Name(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C23H17Cl2N3O3S/c1-11(2)9-17-26-27-23(32-17)28-19(12-7-8-14(24)15(25)10-12)18-20(29)13-5-3-4-6-16(13)31-21(18)22(28)30/h3-8,10-11,19H,9H2,1-2H3/t19-/m0/s1
InChIKeyUDFCRVXSSXZTBA-IBGZPJMESA-N
XLogP5.90
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.38
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-7-chloro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2001080
(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
(1R)-1-(4-chlorophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40954826
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3360999
1-[3-(3-methylbutoxy)phenyl]-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819099
1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3888955
(1R)-1-(4-chlorophenyl)-7-fluoro-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2000962
7-bromo-1-(4-chlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819602
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
1-(3,4-dichlorophenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706856
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
7-bromo-1-(3,4-dichlorophenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707220

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2019422) is (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UDFCRVXSSXZTBA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H17Cl2N3O3S/c1-11(2)9-17-26-27-23(32-17)28-19(12-7-8-14(24)15(25)10-12)18-20(29)13-5-3-4-6-16(13)31-21(18)22(28)30/h3-8,10-11,19H,9H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 486.38 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dichlorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2019422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).