phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C27H29N3O4S — CID 155520189

IUPACphenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Oc1ccccc1)C2
InChIInChI=1S/C27H29N3O4S/c31-22(18-29-12-10-19-6-4-5-7-20(19)16-29)15-28-26(32)25-14-21-17-30(13-11-24(21)35-25)27(33)34-23-8-2-1-3-9-23/h1-9,14,22,31H,10-13,15-18H2,(H,28,32)
InChIKeyKEFYFBOWXFECTP-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.45
Rot. Bonds6

About phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 155520189) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID155520189
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Namephenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Oc1ccccc1)C2
InChIInChI=1S/C27H29N3O4S/c31-22(18-29-12-10-19-6-4-5-7-20(19)16-29)15-28-26(32)25-14-21-17-30(13-11-24(21)35-25)27(33)34-23-8-2-1-3-9-23/h1-9,14,22,31H,10-13,15-18H2,(H,28,32)
InChIKeyKEFYFBOWXFECTP-UHFFFAOYSA-N
XLogP3.45
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
CID 163801134
5-(4-bromobenzoyl)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 155534884
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5-(1-phenylethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 151898253
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 123229349
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-sulfamoylbenzamide
CID 76900612
3-[(1-acetylpiperidin-4-yl)methyl]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzamide
CID 157346985
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 138454790
[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-hydroxypropyl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 142428400
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114767
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridine-3-carboxamide;ethane
CID 162114766

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 155520189) is phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)Oc1ccccc1)C2.
What is the InChIKey of phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is KEFYFBOWXFECTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c31-22(18-29-12-10-19-6-4-5-7-20(19)16-29)15-28-26(32)25-14-21-17-30(13-11-24(21)35-25)27(33)34-23-8-2-1-3-9-23/h1-9,14,22,31H,10-13,15-18H2,(H,28,32).
What are the key properties of phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 155520189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).