1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide

C30H33N3O3S — CID 127038056

IUPAC1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(C(=O)c2cc3sc(-c4ccccc4)cc3n2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C30H33N3O3S/c1-3-15-31-29(34)23-13-16-32(17-14-23)30(35)26-19-28-25(18-27(37-28)22-7-5-4-6-8-22)33(26)20-21-9-11-24(36-2)12-10-21/h4-12,18-19,23H,3,13-17,20H2,1-2H3,(H,31,34)
InChIKeyRKFMBKRAHIYLJD-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.81
Rot. Bonds8

About 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide

1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide (PubChem CID 127038056) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide
PubChem CID127038056
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Name1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide
SMILESCCCNC(=O)C1CCN(C(=O)c2cc3sc(-c4ccccc4)cc3n2Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C30H33N3O3S/c1-3-15-31-29(34)23-13-16-32(17-14-23)30(35)26-19-28-25(18-27(37-28)22-7-5-4-6-8-22)33(26)20-21-9-11-24(36-2)12-10-21/h4-12,18-19,23H,3,13-17,20H2,1-2H3,(H,31,34)
InChIKeyRKFMBKRAHIYLJD-UHFFFAOYSA-N
XLogP5.81
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide (CID 127038056) is 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide is CCCNC(=O)C1CCN(C(=O)c2cc3sc(-c4ccccc4)cc3n2Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide?
The InChIKey is RKFMBKRAHIYLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-3-15-31-29(34)23-13-16-32(17-14-23)30(35)26-19-28-25(18-27(37-28)22-7-5-4-6-8-22)33(26)20-21-9-11-24(36-2)12-10-21/h4-12,18-19,23H,3,13-17,20H2,1-2H3,(H,31,34).
What are the key properties of 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide?
1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide has a molecular weight of 515.68 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methoxyphenyl)methyl]-2-phenylthieno[3,2-b]pyrrole-5-carbonyl]-N-propylpiperidine-4-carboxamide is sourced from PubChem (CID 127038056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).