2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide

C21H24ClN3OS — CID 20877211

IUPAC2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sc(Cl)cc21
InChIInChI=1S/C21H24ClN3OS/c1-2-25-17-13-20(22)27-19(17)12-18(25)21(26)23-9-5-10-24-11-8-15-6-3-4-7-16(15)14-24/h3-4,6-7,12-13H,2,5,8-11,14H2,1H3,(H,23,26)
InChIKeyZFZOTGXSSAKNAI-UHFFFAOYSA-N
MW401.96 g/mol
LogP4.55
Rot. Bonds6

About 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide

2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide (PubChem CID 20877211) has the molecular formula C21H24ClN3OS and a molecular weight of 401.96 g/mol. Its IUPAC name is 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide
PubChem CID20877211
Molecular FormulaC21H24ClN3OS
Molecular Weight401.96 g/mol
Exact Mass401.13
IUPAC Name2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide
SMILESCCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sc(Cl)cc21
InChIInChI=1S/C21H24ClN3OS/c1-2-25-17-13-20(22)27-19(17)12-18(25)21(26)23-9-5-10-24-11-8-15-6-3-4-7-16(15)14-24/h3-4,6-7,12-13H,2,5,8-11,14H2,1H3,(H,23,26)
InChIKeyZFZOTGXSSAKNAI-UHFFFAOYSA-N
XLogP4.55
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.96
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide with MolForge

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Related Compounds

N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87024971
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4,5-dimethylthiophene-2-carboxamide
CID 39617601
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 110442787
2-chloro-4-ethyl-N-(2-methylphenyl)thieno[3,2-b]pyrrole-5-carboxamide
CID 20877191
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
2-chloro-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
CID 122175883
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-propan-2-ylsulfanylbenzamide
CID 55611498
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide?
The IUPAC name of 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide (CID 20877211) is 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide is CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sc(Cl)cc21.
What is the InChIKey of 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide?
The InChIKey is ZFZOTGXSSAKNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3OS/c1-2-25-17-13-20(22)27-19(17)12-18(25)21(26)23-9-5-10-24-11-8-15-6-3-4-7-16(15)14-24/h3-4,6-7,12-13H,2,5,8-11,14H2,1H3,(H,23,26).
What are the key properties of 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide?
2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide has a molecular weight of 401.96 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-ethylthieno[3,2-b]pyrrole-5-carboxamide is sourced from PubChem (CID 20877211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).