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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Related Compounds

CID 9550710
CID 9550710
CID 118913652
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CID 118913699
CID 118913699
CID 118918087
CID 118918087
CID 118931167
CID 118931167
CID 118913697
CID 118913697
CID 124155062
CID 124155062
CID 16670244
CID 16670244
CID 162668301
CID 162668301
CID 3240671
CID 3240671
CID 3241707
CID 3241707
CID 9550375
CID 9550375

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).