(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide

C16H15NOS2 — CID 8899095

IUPAC(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C16H15NOS2/c18-16(8-7-12-4-3-10-19-12)17-14-9-11-20-15-6-2-1-5-13(14)15/h1-8,10,14H,9,11H2,(H,17,18)/b8-7+/t14-/m1/s1
InChIKeyBDWBQVUKDUDBMM-HSBSLETESA-N
MW301.44 g/mol
LogP4.11
Rot. Bonds3

About (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 8899095) has the molecular formula C16H15NOS2 and a molecular weight of 301.44 g/mol. Its IUPAC name is (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide
PubChem CID8899095
Molecular FormulaC16H15NOS2
Molecular Weight301.44 g/mol
Exact Mass301.06
IUPAC Name(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)N[C@@H]1CCSc2ccccc21
InChIInChI=1S/C16H15NOS2/c18-16(8-7-12-4-3-10-19-12)17-14-9-11-20-15-6-2-1-5-13(14)15/h1-8,10,14H,9,11H2,(H,17,18)/b8-7+/t14-/m1/s1
InChIKeyBDWBQVUKDUDBMM-HSBSLETESA-N
XLogP4.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-3-thiophen-2-ylprop-2-enamide
CID 42921909
(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-(4-fluorophenyl)prop-2-enamide
CID 7678621
(E)-N-cyclopentyl-3-thiophen-2-ylprop-2-enamide
CID 2164351
N-(2-hydroxycyclohexyl)-3-thiophen-2-ylprop-2-enamide
CID 76941528
(E)-N-(2-hydroxycycloheptyl)-3-thiophen-2-ylprop-2-enamide
CID 113394904
(Z)-N-[(1S,2R)-2-methylcyclohexyl]-3-thiophen-2-ylprop-2-enamide
CID 92909639
N-[(3S)-pyrrolidin-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 79688551
(E)-N-[(3R)-piperidin-3-yl]-3-thiophen-2-ylprop-2-enamide
CID 104645422
N-[1-(3,4-dihydro-2H-thiochromen-4-ylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 42929757
N-[(2R)-1-[[(4R)-3,4-dihydro-2H-thiochromen-4-yl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 39546590
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]prop-2-enamide
CID 41295095
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-methylthiophene-2-carboxamide
CID 47106126

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide (CID 8899095) is (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)N[C@@H]1CCSc2ccccc21.
What is the InChIKey of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is BDWBQVUKDUDBMM-HSBSLETESA-N. The full InChI is InChI=1S/C16H15NOS2/c18-16(8-7-12-4-3-10-19-12)17-14-9-11-20-15-6-2-1-5-13(14)15/h1-8,10,14H,9,11H2,(H,17,18)/b8-7+/t14-/m1/s1.
What are the key properties of (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 301.44 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 8899095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).