3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide

C29H32ClN5O6S2 — CID 15955201

IUPAC3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
SMILESCc1c(NC(=O)c2scc(S(=O)(=O)C(C)C)c2Cl)ccc2nc(NC(C)(C)C(=O)N(C)CCc3ccccn3)oc(=O)c12
InChIInChI=1S/C29H32ClN5O6S2/c1-16(2)43(39,40)21-15-42-24(23(21)30)25(36)32-19-10-11-20-22(17(19)3)26(37)41-28(33-20)34-29(4,5)27(38)35(6)14-12-18-9-7-8-13-31-18/h7-11,13,15-16H,12,14H2,1-6H3,(H,32,36)(H,33,34)
InChIKeyZHDLRNWFJRNMHD-UHFFFAOYSA-N
MW646.19 g/mol
LogP4.93
Rot. Bonds10

About 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide

3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide (PubChem CID 15955201) has the molecular formula C29H32ClN5O6S2 and a molecular weight of 646.19 g/mol. Its IUPAC name is 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
PubChem CID15955201
Molecular FormulaC29H32ClN5O6S2
Molecular Weight646.19 g/mol
Exact Mass645.15
IUPAC Name3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide
SMILESCc1c(NC(=O)c2scc(S(=O)(=O)C(C)C)c2Cl)ccc2nc(NC(C)(C)C(=O)N(C)CCc3ccccn3)oc(=O)c12
InChIInChI=1S/C29H32ClN5O6S2/c1-16(2)43(39,40)21-15-42-24(23(21)30)25(36)32-19-10-11-20-22(17(19)3)26(37)41-28(33-20)34-29(4,5)27(38)35(6)14-12-18-9-7-8-13-31-18/h7-11,13,15-16H,12,14H2,1-6H3,(H,32,36)(H,33,34)
InChIKeyZHDLRNWFJRNMHD-UHFFFAOYSA-N
XLogP4.93
TPSA151.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.19
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide (CID 15955201) is 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide is Cc1c(NC(=O)c2scc(S(=O)(=O)C(C)C)c2Cl)ccc2nc(NC(C)(C)C(=O)N(C)CCc3ccccn3)oc(=O)c12.
What is the InChIKey of 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
The InChIKey is ZHDLRNWFJRNMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN5O6S2/c1-16(2)43(39,40)21-15-42-24(23(21)30)25(36)32-19-10-11-20-22(17(19)3)26(37)41-28(33-20)34-29(4,5)27(38)35(6)14-12-18-9-7-8-13-31-18/h7-11,13,15-16H,12,14H2,1-6H3,(H,32,36)(H,33,34).
What are the key properties of 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide?
3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide has a molecular weight of 646.19 g/mol, XLogP of 4.93, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-methyl-2-[[2-methyl-1-[methyl(2-pyridin-2-ylethyl)amino]-1-oxopropan-2-yl]amino]-4-oxo-3,1-benzoxazin-6-yl]-4-propan-2-ylsulfonylthiophene-2-carboxamide is sourced from PubChem (CID 15955201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).