methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate

C27H29N5O5S2 — CID 70947132

IUPACmethyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
SMILESCOS(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC(NC(=O)OC(C)(C)C)C5)cc4c3n2)c1
InChIInChI=1S/C27H29N5O5S2/c1-27(2,3)37-26(34)30-18-10-11-32(15-18)24(33)22-13-20-21(38-22)9-8-16-14-28-25(31-23(16)20)29-17-6-5-7-19(12-17)39(35)36-4/h5-9,12-14,18H,10-11,15H2,1-4H3,(H,30,34)(H,28,29,31)
InChIKeyWBXJHGMCGSYJOD-UHFFFAOYSA-N
MW567.69 g/mol
LogP5.00
Rot. Bonds6

About methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate

methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate (PubChem CID 70947132) has the molecular formula C27H29N5O5S2 and a molecular weight of 567.69 g/mol. Its IUPAC name is methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate.

Molecular Properties

Compound Namemethyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
PubChem CID70947132
Molecular FormulaC27H29N5O5S2
Molecular Weight567.69 g/mol
Exact Mass567.16
IUPAC Namemethyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate
SMILESCOS(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC(NC(=O)OC(C)(C)C)C5)cc4c3n2)c1
InChIInChI=1S/C27H29N5O5S2/c1-27(2,3)37-26(34)30-18-10-11-32(15-18)24(33)22-13-20-21(38-22)9-8-16-14-28-25(31-23(16)20)29-17-6-5-7-19(12-17)39(35)36-4/h5-9,12-14,18H,10-11,15H2,1-4H3,(H,30,34)(H,28,29,31)
InChIKeyWBXJHGMCGSYJOD-UHFFFAOYSA-N
XLogP5.00
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.69
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
The IUPAC name of methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate (CID 70947132) is methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate.
What is the SMILES notation for methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
The canonical SMILES for methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate is COS(=O)c1cccc(Nc2ncc3ccc4sc(C(=O)N5CCC(NC(=O)OC(C)(C)C)C5)cc4c3n2)c1.
What is the InChIKey of methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
The InChIKey is WBXJHGMCGSYJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O5S2/c1-27(2,3)37-26(34)30-18-10-11-32(15-18)24(33)22-13-20-21(38-22)9-8-16-14-28-25(31-23(16)20)29-17-6-5-7-19(12-17)39(35)36-4/h5-9,12-14,18H,10-11,15H2,1-4H3,(H,30,34)(H,28,29,31).
What are the key properties of methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate?
methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate has a molecular weight of 567.69 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]thieno[2,3-h]quinazolin-2-yl]amino]benzenesulfinate is sourced from PubChem (CID 70947132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).