(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide

C16H13BrN4O3S — CID 55456953

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3ccc(Br)s3)cnc2n(C)c1=O
InChIInChI=1S/C16H13BrN4O3S/c1-20-14-11(15(23)21(2)16(20)24)7-9(8-18-14)19-13(22)6-4-10-3-5-12(17)25-10/h3-8H,1-2H3,(H,19,22)/b6-4+
InChIKeyAWYXIWNZGHLKLH-GQCTYLIASA-N
MW421.28 g/mol
LogP2.11
Rot. Bonds3

About (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide (PubChem CID 55456953) has the molecular formula C16H13BrN4O3S and a molecular weight of 421.28 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
PubChem CID55456953
Molecular FormulaC16H13BrN4O3S
Molecular Weight421.28 g/mol
Exact Mass419.99
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide
SMILESCn1c(=O)c2cc(NC(=O)/C=C/c3ccc(Br)s3)cnc2n(C)c1=O
InChIInChI=1S/C16H13BrN4O3S/c1-20-14-11(15(23)21(2)16(20)24)7-9(8-18-14)19-13(22)6-4-10-3-5-12(17)25-10/h3-8H,1-2H3,(H,19,22)/b6-4+
InChIKeyAWYXIWNZGHLKLH-GQCTYLIASA-N
XLogP2.11
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide (CID 55456953) is (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide is Cn1c(=O)c2cc(NC(=O)/C=C/c3ccc(Br)s3)cnc2n(C)c1=O.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
The InChIKey is AWYXIWNZGHLKLH-GQCTYLIASA-N. The full InChI is InChI=1S/C16H13BrN4O3S/c1-20-14-11(15(23)21(2)16(20)24)7-9(8-18-14)19-13(22)6-4-10-3-5-12(17)25-10/h3-8H,1-2H3,(H,19,22)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide has a molecular weight of 421.28 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)prop-2-enamide is sourced from PubChem (CID 55456953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).