7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

C23H22ClNO2S2 — CID 23602870

IUPAC7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2)c1ccc(OCC)cc1
InChIInChI=1S/C23H22ClNO2S2/c1-3-11-25(17-6-8-18(9-7-17)27-4-2)23(26)21-12-15-14-28-20-13-16(24)5-10-19(20)22(15)29-21/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyNGHLSIKIBWSCHT-UHFFFAOYSA-N
MW444.02 g/mol
LogP7.13
Rot. Bonds6

About 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602870) has the molecular formula C23H22ClNO2S2 and a molecular weight of 444.02 g/mol. Its IUPAC name is 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602870
Molecular FormulaC23H22ClNO2S2
Molecular Weight444.02 g/mol
Exact Mass443.08
IUPAC Name7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2)c1ccc(OCC)cc1
InChIInChI=1S/C23H22ClNO2S2/c1-3-11-25(17-6-8-18(9-7-17)27-4-2)23(26)21-12-15-14-28-20-13-16(24)5-10-19(20)22(15)29-21/h5-10,12-13H,3-4,11,14H2,1-2H3
InChIKeyNGHLSIKIBWSCHT-UHFFFAOYSA-N
XLogP7.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.02
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602870) is 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is CCCN(C(=O)c1cc2c(s1)-c1ccc(Cl)cc1SC2)c1ccc(OCC)cc1.
What is the InChIKey of 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is NGHLSIKIBWSCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO2S2/c1-3-11-25(17-6-8-18(9-7-17)27-4-2)23(26)21-12-15-14-28-20-13-16(24)5-10-19(20)22(15)29-21/h5-10,12-13H,3-4,11,14H2,1-2H3.
What are the key properties of 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 444.02 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(4-ethoxyphenyl)-N-propyl-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).