(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

C18H17N3OS2 — CID 97430315

IUPAC(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESCn1cc(/C=C\C(=O)N2CCc3sccc3[C@H]2c2cccs2)cn1
InChIInChI=1S/C18H17N3OS2/c1-20-12-13(11-19-20)4-5-17(22)21-8-6-15-14(7-10-24-15)18(21)16-3-2-9-23-16/h2-5,7,9-12,18H,6,8H2,1H3/b5-4-/t18-/m0/s1
InChIKeyQQGRWVZNORHMSR-XDXAGZTOSA-N
MW355.49 g/mol
LogP3.73
Rot. Bonds3

About (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one

(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (PubChem CID 97430315) has the molecular formula C18H17N3OS2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
PubChem CID97430315
Molecular FormulaC18H17N3OS2
Molecular Weight355.49 g/mol
Exact Mass355.08
IUPAC Name(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
SMILESCn1cc(/C=C\C(=O)N2CCc3sccc3[C@H]2c2cccs2)cn1
InChIInChI=1S/C18H17N3OS2/c1-20-12-13(11-19-20)4-5-17(22)21-8-6-15-14(7-10-24-15)18(21)16-3-2-9-23-16/h2-5,7,9-12,18H,6,8H2,1H3/b5-4-/t18-/m0/s1
InChIKeyQQGRWVZNORHMSR-XDXAGZTOSA-N
XLogP3.73
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one with MolForge

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Related Compounds

(E)-3-(3-methylthiophen-2-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 9075365
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one
CID 9075092
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17430779
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 124730648
(Z)-3-(1-benzyltriazol-4-yl)-1-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 132932925
(E)-1-(4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-(1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 24504498
(4-methylphenyl)-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9074460
N-[4-[2-oxo-2-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]phenyl]acetamide
CID 9075486
(E)-3-(3,4-dimethoxyphenyl)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 2346046
methyl 4-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]benzoate
CID 9075048
(5-bromo-3-pyridinyl)-(4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 18125753
2-(4-methoxyphenoxy)-1-[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 9074713

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The IUPAC name of (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one (CID 97430315) is (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is Cn1cc(/C=C\C(=O)N2CCc3sccc3[C@H]2c2cccs2)cn1.
What is the InChIKey of (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
The InChIKey is QQGRWVZNORHMSR-XDXAGZTOSA-N. The full InChI is InChI=1S/C18H17N3OS2/c1-20-12-13(11-19-20)4-5-17(22)21-8-6-15-14(7-10-24-15)18(21)16-3-2-9-23-16/h2-5,7,9-12,18H,6,8H2,1H3/b5-4-/t18-/m0/s1.
What are the key properties of (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one?
(Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one has a molecular weight of 355.49 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-methylpyrazol-4-yl)-1-[(4S)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]prop-2-en-1-one is sourced from PubChem (CID 97430315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).