N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

C18H14F2N4O4S — CID 59298630

IUPACN-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCc1sc2nc(C(=O)NCc3cc4c(c(F)c3F)OCC(=O)N4)[nH]c(=O)c2c1C
InChIInChI=1S/C18H14F2N4O4S/c1-6-7(2)29-18-11(6)16(26)23-15(24-18)17(27)21-4-8-3-9-14(13(20)12(8)19)28-5-10(25)22-9/h3H,4-5H2,1-2H3,(H,21,27)(H,22,25)(H,23,24,26)
InChIKeyWCERXZZCWAGZSO-UHFFFAOYSA-N
MW420.40 g/mol
LogP2.14
Rot. Bonds3

About N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide

N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (PubChem CID 59298630) has the molecular formula C18H14F2N4O4S and a molecular weight of 420.40 g/mol. Its IUPAC name is N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
PubChem CID59298630
Molecular FormulaC18H14F2N4O4S
Molecular Weight420.40 g/mol
Exact Mass420.07
IUPAC NameN-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide
SMILESCc1sc2nc(C(=O)NCc3cc4c(c(F)c3F)OCC(=O)N4)[nH]c(=O)c2c1C
InChIInChI=1S/C18H14F2N4O4S/c1-6-7(2)29-18-11(6)16(26)23-15(24-18)17(27)21-4-8-3-9-14(13(20)12(8)19)28-5-10(25)22-9/h3H,4-5H2,1-2H3,(H,21,27)(H,22,25)(H,23,24,26)
InChIKeyWCERXZZCWAGZSO-UHFFFAOYSA-N
XLogP2.14
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide (CID 59298630) is N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is Cc1sc2nc(C(=O)NCc3cc4c(c(F)c3F)OCC(=O)N4)[nH]c(=O)c2c1C.
What is the InChIKey of N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is WCERXZZCWAGZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N4O4S/c1-6-7(2)29-18-11(6)16(26)23-15(24-18)17(27)21-4-8-3-9-14(13(20)12(8)19)28-5-10(25)22-9/h3H,4-5H2,1-2H3,(H,21,27)(H,22,25)(H,23,24,26).
What are the key properties of N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide?
N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 420.40 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7,8-difluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 59298630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).