1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H23N3O5S — CID 4707013

IUPAC1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nncs2)ccc1OCc1ccccc1
InChIInChI=1S/C29H23N3O5S/c1-16-11-20-22(12-17(16)2)37-27-24(26(20)33)25(32(28(27)34)29-31-30-15-38-29)19-9-10-21(23(13-19)35-3)36-14-18-7-5-4-6-8-18/h4-13,15,25H,14H2,1-3H3
InChIKeyUPWNISKMRFZMLY-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.60
Rot. Bonds6

About 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4707013) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4707013
Molecular FormulaC29H23N3O5S
Molecular Weight525.59 g/mol
Exact Mass525.14
IUPAC Name1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nncs2)ccc1OCc1ccccc1
InChIInChI=1S/C29H23N3O5S/c1-16-11-20-22(12-17(16)2)37-27-24(26(20)33)25(32(28(27)34)29-31-30-15-38-29)19-9-10-21(23(13-19)35-3)36-14-18-7-5-4-6-8-18/h4-13,15,25H,14H2,1-3H3
InChIKeyUPWNISKMRFZMLY-UHFFFAOYSA-N
XLogP5.60
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4707013) is 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2c2nncs2)ccc1OCc1ccccc1.
What is the InChIKey of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UPWNISKMRFZMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-16-11-20-22(12-17(16)2)37-27-24(26(20)33)25(32(28(27)34)29-31-30-15-38-29)19-9-10-21(23(13-19)35-3)36-14-18-7-5-4-6-8-18/h4-13,15,25H,14H2,1-3H3.
What are the key properties of 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 525.59 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4707013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).