N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide

C16H14BrN3O2S2 — CID 18123522

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Br)s1)C(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C16H14BrN3O2S2/c1-2-6-19(8-11-3-4-13(17)24-11)14(21)9-20-10-18-12-5-7-23-15(12)16(20)22/h2-5,7,10H,1,6,8-9H2
InChIKeyVAXWSPGHIGYMFV-UHFFFAOYSA-N
MW424.35 g/mol
LogP3.50
Rot. Bonds6

About N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide

N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide (PubChem CID 18123522) has the molecular formula C16H14BrN3O2S2 and a molecular weight of 424.35 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
PubChem CID18123522
Molecular FormulaC16H14BrN3O2S2
Molecular Weight424.35 g/mol
Exact Mass422.97
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide
SMILESC=CCN(Cc1ccc(Br)s1)C(=O)Cn1cnc2ccsc2c1=O
InChIInChI=1S/C16H14BrN3O2S2/c1-2-6-19(8-11-3-4-13(17)24-11)14(21)9-20-10-18-12-5-7-23-15(12)16(20)22/h2-5,7,10H,1,6,8-9H2
InChIKeyVAXWSPGHIGYMFV-UHFFFAOYSA-N
XLogP3.50
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(7-fluoro-4-oxoquinazolin-3-yl)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)acetamide
CID 27282781
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
CID 77005789
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 17486924
N-[(5-chlorothiophen-2-yl)methyl]-2-[5-(4-fluorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-prop-2-enylacetamide
CID 30762223
3-(2-morpholin-4-yl-2-oxoethyl)thieno[3,2-d]pyrimidin-4-one
CID 51280170
3-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 60700955
3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]thieno[3,2-d]pyrimidin-4-one
CID 30090006
3-(2-oxo-3-phenylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 62023205
3-[2-(4-bromophenyl)sulfonylethyl]thieno[3,2-d]pyrimidin-4-one
CID 24578383
N-cyclopropyl-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetamide
CID 33277929
[2-[(5-bromothiophen-2-yl)methyl-prop-2-enylamino]-2-oxoethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 47094422
methyl 2-[methyl-[2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetyl]amino]benzoate
CID 42089654

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide (CID 18123522) is N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide is C=CCN(Cc1ccc(Br)s1)C(=O)Cn1cnc2ccsc2c1=O.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide?
The InChIKey is VAXWSPGHIGYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2S2/c1-2-6-19(8-11-3-4-13(17)24-11)14(21)9-20-10-18-12-5-7-23-15(12)16(20)22/h2-5,7,10H,1,6,8-9H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide?
N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide has a molecular weight of 424.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-(4-oxothieno[3,2-d]pyrimidin-3-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 18123522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).