N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

C33H33N3O4S — CID 21336670

IUPACN-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)c2c(-c3ccc(NC(=O)C4CCC(=O)N4C)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H33N3O4S/c1-20-17-22(5-6-23(20)19-36-15-3-4-16-36)31(39)30-26-12-11-25(37)18-28(26)41-32(30)21-7-9-24(10-8-21)34-33(40)27-13-14-29(38)35(27)2/h5-12,17-18,27,37H,3-4,13-16,19H2,1-2H3,(H,34,40)
InChIKeyKCWMXECIKPWJKB-UHFFFAOYSA-N
MW567.71 g/mol
LogP5.97
Rot. Bonds7

About N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide

N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (PubChem CID 21336670) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
PubChem CID21336670
Molecular FormulaC33H33N3O4S
Molecular Weight567.71 g/mol
Exact Mass567.22
IUPAC NameN-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(=O)c2c(-c3ccc(NC(=O)C4CCC(=O)N4C)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1
InChIInChI=1S/C33H33N3O4S/c1-20-17-22(5-6-23(20)19-36-15-3-4-16-36)31(39)30-26-12-11-25(37)18-28(26)41-32(30)21-7-9-24(10-8-21)34-33(40)27-13-14-29(38)35(27)2/h5-12,17-18,27,37H,3-4,13-16,19H2,1-2H3,(H,34,40)
InChIKeyKCWMXECIKPWJKB-UHFFFAOYSA-N
XLogP5.97
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide (CID 21336670) is N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(=O)c2c(-c3ccc(NC(=O)C4CCC(=O)N4C)cc3)sc3cc(O)ccc23)ccc1CN1CCCC1.
What is the InChIKey of N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
The InChIKey is KCWMXECIKPWJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c1-20-17-22(5-6-23(20)19-36-15-3-4-16-36)31(39)30-26-12-11-25(37)18-28(26)41-32(30)21-7-9-24(10-8-21)34-33(40)27-13-14-29(38)35(27)2/h5-12,17-18,27,37H,3-4,13-16,19H2,1-2H3,(H,34,40).
What are the key properties of N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide?
N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-hydroxy-3-[3-methyl-4-(pyrrolidin-1-ylmethyl)benzoyl]-1-benzothiophen-2-yl]phenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 21336670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).