(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C18H18N4OS — CID 99954376

IUPAC(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C18H18N4OS/c19-18(23)16-9-12-3-1-2-4-13(12)10-22(16)11-14-5-6-17(24-14)15-7-8-20-21-15/h1-8,16H,9-11H2,(H2,19,23)(H,20,21)/t16-/m0/s1
InChIKeyGYFDTCCXDTUWTJ-INIZCTEOSA-N
MW338.44 g/mol
LogP2.55
Rot. Bonds4

About (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 99954376) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID99954376
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccc(-c2ccn[nH]2)s1
InChIInChI=1S/C18H18N4OS/c19-18(23)16-9-12-3-1-2-4-13(12)10-22(16)11-14-5-6-17(24-14)15-7-8-20-21-15/h1-8,16H,9-11H2,(H2,19,23)(H,20,21)/t16-/m0/s1
InChIKeyGYFDTCCXDTUWTJ-INIZCTEOSA-N
XLogP2.55
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 99954376) is (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1Cc1ccc(-c2ccn[nH]2)s1.
What is the InChIKey of (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GYFDTCCXDTUWTJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N4OS/c19-18(23)16-9-12-3-1-2-4-13(12)10-22(16)11-14-5-6-17(24-14)15-7-8-20-21-15/h1-8,16H,9-11H2,(H2,19,23)(H,20,21)/t16-/m0/s1.
What are the key properties of (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 338.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 99954376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).