4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

C23H20N4O3S — CID 41251434

IUPAC4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)sc2n1
InChIInChI=1S/C23H20N4O3S/c1-12-10-13(2)24-23-18(12)19(27-8-4-5-9-27)20(31-23)22(29)25-15-6-7-17-16(11-15)26-21(28)14(3)30-17/h4-11,14H,1-3H3,(H,25,29)(H,26,28)/t14-/m0/s1
InChIKeyOIORDDNDQCOKOM-AWEZNQCLSA-N
MW432.51 g/mol
LogP4.68
Rot. Bonds3

About 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide

4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 41251434) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID41251434
Molecular FormulaC23H20N4O3S
Molecular Weight432.51 g/mol
Exact Mass432.13
IUPAC Name4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide
SMILESCc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)sc2n1
InChIInChI=1S/C23H20N4O3S/c1-12-10-13(2)24-23-18(12)19(27-8-4-5-9-27)20(31-23)22(29)25-15-6-7-17-16(11-15)26-21(28)14(3)30-17/h4-11,14H,1-3H3,(H,25,29)(H,26,28)/t14-/m0/s1
InChIKeyOIORDDNDQCOKOM-AWEZNQCLSA-N
XLogP4.68
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide (CID 41251434) is 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is Cc1cc(C)c2c(-n3cccc3)c(C(=O)Nc3ccc4c(c3)NC(=O)[C@H](C)O4)sc2n1.
What is the InChIKey of 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is OIORDDNDQCOKOM-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-12-10-13(2)24-23-18(12)19(27-8-4-5-9-27)20(31-23)22(29)25-15-6-7-17-16(11-15)26-21(28)14(3)30-17/h4-11,14H,1-3H3,(H,25,29)(H,26,28)/t14-/m0/s1.
What are the key properties of 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide?
4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-pyrrol-1-ylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 41251434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).