N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride

C17H19ClFN3O2S — CID 120882995

IUPACN-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
SMILESCl.O=C(CCNC(=O)c1ccsc1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C17H18FN3O2S.ClH/c18-16-13-3-6-19-9-11(13)1-2-14(16)21-15(22)4-7-20-17(23)12-5-8-24-10-12;/h1-2,5,8,10,19H,3-4,6-7,9H2,(H,20,23)(H,21,22);1H
InChIKeyCSEVJZXHXZZNQK-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.71
Rot. Bonds5

About N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride

N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride (PubChem CID 120882995) has the molecular formula C17H19ClFN3O2S and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
PubChem CID120882995
Molecular FormulaC17H19ClFN3O2S
Molecular Weight383.88 g/mol
Exact Mass383.09
IUPAC NameN-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
SMILESCl.O=C(CCNC(=O)c1ccsc1)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C17H18FN3O2S.ClH/c18-16-13-3-6-19-9-11(13)1-2-14(16)21-15(22)4-7-20-17(23)12-5-8-24-10-12;/h1-2,5,8,10,19H,3-4,6-7,9H2,(H,20,23)(H,21,22);1H
InChIKeyCSEVJZXHXZZNQK-UHFFFAOYSA-N
XLogP2.71
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride (CID 120882995) is N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride is Cl.O=C(CCNC(=O)c1ccsc1)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride?
The InChIKey is CSEVJZXHXZZNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S.ClH/c18-16-13-3-6-19-9-11(13)1-2-14(16)21-15(22)4-7-20-17(23)12-5-8-24-10-12;/h1-2,5,8,10,19H,3-4,6-7,9H2,(H,20,23)(H,21,22);1H.
What are the key properties of N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride?
N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride is sourced from PubChem (CID 120882995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).