(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium

C16H21ClN3O3S+ — CID 8554509

IUPAC(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC1=C(C(=O)OCC)CNC(=O)N1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3O3S/c1-3-7-20(9-11-5-6-14(17)24-11)10-13-12(15(21)23-4-2)8-18-16(22)19-13/h3,5-6H,1,4,7-10H2,2H3,(H2,18,19,22)/p+1
InChIKeyGQOPACDTQMINNA-UHFFFAOYSA-O
MW370.88 g/mol
LogP1.10
Rot. Bonds8

About (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium

(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium (PubChem CID 8554509) has the molecular formula C16H21ClN3O3S+ and a molecular weight of 370.88 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium
PubChem CID8554509
Molecular FormulaC16H21ClN3O3S+
Molecular Weight370.88 g/mol
Exact Mass370.10
IUPAC Name(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium
SMILESC=CC[NH+](CC1=C(C(=O)OCC)CNC(=O)N1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H20ClN3O3S/c1-3-7-20(9-11-5-6-14(17)24-11)10-13-12(15(21)23-4-2)8-18-16(22)19-13/h3,5-6H,1,4,7-10H2,2H3,(H2,18,19,22)/p+1
InChIKeyGQOPACDTQMINNA-UHFFFAOYSA-O
XLogP1.10
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium?
The IUPAC name of (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium (CID 8554509) is (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium.
What is the SMILES notation for (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium?
The canonical SMILES for (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium is C=CC[NH+](CC1=C(C(=O)OCC)CNC(=O)N1)Cc1ccc(Cl)s1.
What is the InChIKey of (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium?
The InChIKey is GQOPACDTQMINNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20ClN3O3S/c1-3-7-20(9-11-5-6-14(17)24-11)10-13-12(15(21)23-4-2)8-18-16(22)19-13/h3,5-6H,1,4,7-10H2,2H3,(H2,18,19,22)/p+1.
What are the key properties of (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium?
(5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium has a molecular weight of 370.88 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)methyl-[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl]-prop-2-enylazanium is sourced from PubChem (CID 8554509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).