2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C23H14ClNO5S — CID 4653364

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccs2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H14ClNO5S/c24-13-4-6-15-14(9-13)21(26)19-20(18-2-1-7-31-18)25(23(27)22(19)30-15)10-12-3-5-16-17(8-12)29-11-28-16/h1-9,20H,10-11H2
InChIKeyKGHLAQQGXRZRQT-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.98
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4653364) has the molecular formula C23H14ClNO5S and a molecular weight of 451.89 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4653364
Molecular FormulaC23H14ClNO5S
Molecular Weight451.89 g/mol
Exact Mass451.03
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccs2)N1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H14ClNO5S/c24-13-4-6-15-14(9-13)21(26)19-20(18-2-1-7-31-18)25(23(27)22(19)30-15)10-12-3-5-16-17(8-12)29-11-28-16/h1-9,20H,10-11H2
InChIKeyKGHLAQQGXRZRQT-UHFFFAOYSA-N
XLogP4.98
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2959051
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809855
7-chloro-2-methyl-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3802808
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143912
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810212
2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-1-(4-propan-2-ylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4134354
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 1299135
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2143972
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(4-tert-butylphenyl)-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214001
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960551
(1R)-2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214464
2-(1,3-benzodioxol-5-ylmethyl)-7-bromo-1-(3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810538

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4653364) is 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccs2)N1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KGHLAQQGXRZRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClNO5S/c24-13-4-6-15-14(9-13)21(26)19-20(18-2-1-7-31-18)25(23(27)22(19)30-15)10-12-3-5-16-17(8-12)29-11-28-16/h1-9,20H,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.89 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-7-chloro-1-thiophen-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4653364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).