(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H22ClN3O5S — CID 2067920

IUPAC(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)s1
InChIInChI=1S/C29H22ClN3O5S/c1-3-23-31-32-29(39-23)33-25(24-26(34)19-14-18(30)10-12-20(19)38-27(24)28(33)35)17-9-11-21(22(13-17)36-2)37-15-16-7-5-4-6-8-16/h4-14,25H,3,15H2,1-2H3/t25-/m0/s1
InChIKeyLCEZTIZAVOKYMN-VWLOTQADSA-N
MW560.03 g/mol
LogP6.20
Rot. Bonds7

About (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2067920) has the molecular formula C29H22ClN3O5S and a molecular weight of 560.03 g/mol. Its IUPAC name is (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2067920
Molecular FormulaC29H22ClN3O5S
Molecular Weight560.03 g/mol
Exact Mass559.10
IUPAC Name(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)s1
InChIInChI=1S/C29H22ClN3O5S/c1-3-23-31-32-29(39-23)33-25(24-26(34)19-14-18(30)10-12-20(19)38-27(24)28(33)35)17-9-11-21(22(13-17)36-2)37-15-16-7-5-4-6-8-16/h4-14,25H,3,15H2,1-2H3/t25-/m0/s1
InChIKeyLCEZTIZAVOKYMN-VWLOTQADSA-N
XLogP6.20
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.03
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(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
1-(3-ethoxy-4-phenylmethoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707313
7-chloro-2-(3,4-dimethylphenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853435
1-(3-methoxy-4-phenylmethoxyphenyl)-6,7-dimethyl-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705011
(1S)-1-(4-ethoxy-3-methoxyphenyl)-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2009400
7-chloro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(4-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819530
(1S)-7-chloro-1-(3-methoxy-4-propoxyphenyl)-2-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2015929
2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707108
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-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)-2-(1,3,4-thiadiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707069
2-(3-chlorophenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852440

Frequently Asked Questions

What is the IUPAC name of (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2067920) is (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCc1nnc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3[C@@H]2c2ccc(OCc3ccccc3)c(OC)c2)s1.
What is the InChIKey of (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is LCEZTIZAVOKYMN-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22ClN3O5S/c1-3-23-31-32-29(39-23)33-25(24-26(34)19-14-18(30)10-12-20(19)38-27(24)28(33)35)17-9-11-21(22(13-17)36-2)37-15-16-7-5-4-6-8-16/h4-14,25H,3,15H2,1-2H3/t25-/m0/s1.
What are the key properties of (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 560.03 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-chloro-2-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2067920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).