tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate

C26H28N6O5S2 — CID 59262655

IUPACtert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)C1
InChIInChI=1S/C26H28N6O5S2/c1-26(2,3)37-25(34)30-17-9-10-32(14-17)23(33)21-12-19-20(38-21)8-7-15-13-28-24(31-22(15)19)29-16-5-4-6-18(11-16)39(27,35)36/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,30,34)(H2,27,35,36)(H,28,29,31)
InChIKeyOWGZHKMEFQCYLV-UHFFFAOYSA-N
MW568.68 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 59262655) has the molecular formula C26H28N6O5S2 and a molecular weight of 568.68 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID59262655
Molecular FormulaC26H28N6O5S2
Molecular Weight568.68 g/mol
Exact Mass568.16
IUPAC Nametert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)C1
InChIInChI=1S/C26H28N6O5S2/c1-26(2,3)37-25(34)30-17-9-10-32(14-17)23(33)21-12-19-20(38-21)8-7-15-13-28-24(31-22(15)19)29-16-5-4-6-18(11-16)39(27,35)36/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,30,34)(H2,27,35,36)(H,28,29,31)
InChIKeyOWGZHKMEFQCYLV-UHFFFAOYSA-N
XLogP3.97
TPSA156.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (CID 59262655) is tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(S(N)(=O)=O)c5)nc43)s2)C1.
What is the InChIKey of tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is OWGZHKMEFQCYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O5S2/c1-26(2,3)37-25(34)30-17-9-10-32(14-17)23(33)21-12-19-20(38-21)8-7-15-13-28-24(31-22(15)19)29-16-5-4-6-18(11-16)39(27,35)36/h4-8,11-13,17H,9-10,14H2,1-3H3,(H,30,34)(H2,27,35,36)(H,28,29,31).
What are the key properties of tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 568.68 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-sulfamoylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59262655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).