7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide

C23H18ClFN4O4S2 — CID 171903526

IUPAC7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cc(C(=O)N(C)C)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C23H18ClFN4O4S2/c1-28(2)21(30)18-4-10-8-26-9-15(19(10)35-18)29-22(31)20-14(27-23(29)32)7-17(34-20)11-5-16(33-3)13(25)6-12(11)24/h4-9,14,20H,1-3H3,(H,27,32)
InChIKeyOQCNLHCQPKVURW-UHFFFAOYSA-N
MW533.01 g/mol
LogP4.38
Rot. Bonds4

About 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide

7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide (PubChem CID 171903526) has the molecular formula C23H18ClFN4O4S2 and a molecular weight of 533.01 g/mol. Its IUPAC name is 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound Name7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide
PubChem CID171903526
Molecular FormulaC23H18ClFN4O4S2
Molecular Weight533.01 g/mol
Exact Mass532.04
IUPAC Name7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cc(C(=O)N(C)C)sc45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C23H18ClFN4O4S2/c1-28(2)21(30)18-4-10-8-26-9-15(19(10)35-18)29-22(31)20-14(27-23(29)32)7-17(34-20)11-5-16(33-3)13(25)6-12(11)24/h4-9,14,20H,1-3H3,(H,27,32)
InChIKeyOQCNLHCQPKVURW-UHFFFAOYSA-N
XLogP4.38
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.01
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide (CID 171903526) is 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide is COc1cc(C2=CC3NC(=O)N(c4cncc5cc(C(=O)N(C)C)sc45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is OQCNLHCQPKVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O4S2/c1-28(2)21(30)18-4-10-8-26-9-15(19(10)35-18)29-22(31)20-14(27-23(29)32)7-17(34-20)11-5-16(33-3)13(25)6-12(11)24/h4-9,14,20H,1-3H3,(H,27,32).
What are the key properties of 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide?
7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 533.01 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]-N,N-dimethylthieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 171903526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).