4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide

C39H42N6O4S3 — CID 69226062

IUPAC4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide
SMILESCCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)c(-c3ccccc3)c3sc(C(=O)NS(C)(=O)=O)cc32)CC1
InChIInChI=1S/C39H42N6O4S3/c1-6-43(7-2)29-17-19-44(20-18-29)34(46)23-45-32-22-33(39(47)42-52(5,48)49)51-38(32)35(26-11-9-8-10-12-26)36(45)28-14-15-30-27(21-28)13-16-31(41-30)37-24(3)40-25(4)50-37/h8-16,21-22,29H,6-7,17-20,23H2,1-5H3,(H,42,47)
InChIKeyLDFCDEAAELDMSD-UHFFFAOYSA-N
MW755.00 g/mol
LogP7.35
Rot. Bonds10

About 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide

4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide (PubChem CID 69226062) has the molecular formula C39H42N6O4S3 and a molecular weight of 755.00 g/mol. Its IUPAC name is 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide
PubChem CID69226062
Molecular FormulaC39H42N6O4S3
Molecular Weight755.00 g/mol
Exact Mass754.24
IUPAC Name4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide
SMILESCCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)c(-c3ccccc3)c3sc(C(=O)NS(C)(=O)=O)cc32)CC1
InChIInChI=1S/C39H42N6O4S3/c1-6-43(7-2)29-17-19-44(20-18-29)34(46)23-45-32-22-33(39(47)42-52(5,48)49)51-38(32)35(26-11-9-8-10-12-26)36(45)28-14-15-30-27(21-28)13-16-31(41-30)37-24(3)40-25(4)50-37/h8-16,21-22,29H,6-7,17-20,23H2,1-5H3,(H,42,47)
InChIKeyLDFCDEAAELDMSD-UHFFFAOYSA-N
XLogP7.35
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.00
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide?
The IUPAC name of 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide (CID 69226062) is 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide.
What is the SMILES notation for 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide?
The canonical SMILES for 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide is CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)c(-c3ccccc3)c3sc(C(=O)NS(C)(=O)=O)cc32)CC1.
What is the InChIKey of 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide?
The InChIKey is LDFCDEAAELDMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O4S3/c1-6-43(7-2)29-17-19-44(20-18-29)34(46)23-45-32-22-33(39(47)42-52(5,48)49)51-38(32)35(26-11-9-8-10-12-26)36(45)28-14-15-30-27(21-28)13-16-31(41-30)37-24(3)40-25(4)50-37/h8-16,21-22,29H,6-7,17-20,23H2,1-5H3,(H,42,47).
What are the key properties of 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide?
4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide has a molecular weight of 755.00 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-N-methylsulfonyl-6-phenylthieno[3,2-b]pyrrole-2-carboxamide is sourced from PubChem (CID 69226062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).