1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea

C19H15Cl2N5O3S2 — CID 142210413

IUPAC1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea
SMILESC=C(SNC(=O)Nc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)nc1)S/C(Cl)=C\C
InChIInChI=1S/C19H15Cl2N5O3S2/c1-3-15(21)30-10(2)31-25-18(28)23-12-5-7-16(22-9-12)26-17(27)13-8-11(20)4-6-14(13)24-19(26)29/h3-9H,2H2,1H3,(H,24,29)(H2,23,25,28)/b15-3-
InChIKeyGGDJWFBPARPIDW-CQPUUCJISA-N
MW496.40 g/mol
LogP4.80
Rot. Bonds6

About 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea

1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea (PubChem CID 142210413) has the molecular formula C19H15Cl2N5O3S2 and a molecular weight of 496.40 g/mol. Its IUPAC name is 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea.

Molecular Properties

Compound Name1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea
PubChem CID142210413
Molecular FormulaC19H15Cl2N5O3S2
Molecular Weight496.40 g/mol
Exact Mass495.00
IUPAC Name1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea
SMILESC=C(SNC(=O)Nc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)nc1)S/C(Cl)=C\C
InChIInChI=1S/C19H15Cl2N5O3S2/c1-3-15(21)30-10(2)31-25-18(28)23-12-5-7-16(22-9-12)26-17(27)13-8-11(20)4-6-14(13)24-19(26)29/h3-9H,2H2,1H3,(H,24,29)(H2,23,25,28)/b15-3-
InChIKeyGGDJWFBPARPIDW-CQPUUCJISA-N
XLogP4.80
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea?
The IUPAC name of 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea (CID 142210413) is 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea.
What is the SMILES notation for 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea?
The canonical SMILES for 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea is C=C(SNC(=O)Nc1ccc(-n2c(=O)[nH]c3ccc(Cl)cc3c2=O)nc1)S/C(Cl)=C\C.
What is the InChIKey of 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea?
The InChIKey is GGDJWFBPARPIDW-CQPUUCJISA-N. The full InChI is InChI=1S/C19H15Cl2N5O3S2/c1-3-15(21)30-10(2)31-25-18(28)23-12-5-7-16(22-9-12)26-17(27)13-8-11(20)4-6-14(13)24-19(26)29/h3-9H,2H2,1H3,(H,24,29)(H2,23,25,28)/b15-3-.
What are the key properties of 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea?
1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea has a molecular weight of 496.40 g/mol, XLogP of 4.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-chloro-2,4-dioxo-1H-quinazolin-3-yl)-3-pyridinyl]-3-[1-[(E)-1-chloroprop-1-enyl]sulfanylethenylsulfanyl]urea is sourced from PubChem (CID 142210413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).