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

C24H20N4O5S — CID 3933576

IUPAC7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O
InChIInChI=1S/C24H20N4O5S/c1-12(2)10-18-25-26-24(34-18)27-20(14-5-7-15(8-6-14)28(31)32)19-21(29)16-11-13(3)4-9-17(16)33-22(19)23(27)30/h4-9,11-12,20H,10H2,1-3H3
InChIKeyADNLWXKSKLBJCR-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.81
Rot. Bonds5

About 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 3933576) has the molecular formula C24H20N4O5S and a molecular weight of 476.51 g/mol. Its IUPAC name is 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID3933576
Molecular FormulaC24H20N4O5S
Molecular Weight476.51 g/mol
Exact Mass476.12
IUPAC Name7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCc1ccc2oc3c(c(=O)c2c1)C(c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O
InChIInChI=1S/C24H20N4O5S/c1-12(2)10-18-25-26-24(34-18)27-20(14-5-7-15(8-6-14)28(31)32)19-21(29)16-11-13(3)4-9-17(16)33-22(19)23(27)30/h4-9,11-12,20H,10H2,1-3H3
InChIKeyADNLWXKSKLBJCR-UHFFFAOYSA-N
XLogP4.81
TPSA119.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4307095
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
(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-(3-bromophenyl)-7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819245
(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
1-(4-hydroxyphenyl)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3277649
7-fluoro-1-(4-nitrophenyl)-2-(5-propyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820720
7-bromo-1-(4-fluorophenyl)-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819606
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
(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
(1S)-6,7-dimethyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2020252

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 3933576) is 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc([N+](=O)[O-])cc1)N(c1nnc(CC(C)C)s1)C3=O.
What is the InChIKey of 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ADNLWXKSKLBJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O5S/c1-12(2)10-18-25-26-24(34-18)27-20(14-5-7-15(8-6-14)28(31)32)19-21(29)16-11-13(3)4-9-17(16)33-22(19)23(27)30/h4-9,11-12,20H,10H2,1-3H3.
What are the key properties of 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 476.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-1-(4-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 3933576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).