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

C32H31N5O3S — CID 59262787

IUPACtert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(-c6ccccc6)c5)nc43)s2)C1
InChIInChI=1S/C32H31N5O3S/c1-32(2,3)40-31(39)35-24-14-15-37(19-24)29(38)27-17-25-26(41-27)13-12-22-18-33-30(36-28(22)25)34-23-11-7-10-21(16-23)20-8-5-4-6-9-20/h4-13,16-18,24H,14-15,19H2,1-3H3,(H,35,39)(H,33,34,36)
InChIKeyLAXBHCJEDDPMNN-UHFFFAOYSA-N
MW565.70 g/mol
LogP6.99
Rot. Bonds5

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

tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 59262787) has the molecular formula C32H31N5O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID59262787
Molecular FormulaC32H31N5O3S
Molecular Weight565.70 g/mol
Exact Mass565.21
IUPAC Nametert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(-c6ccccc6)c5)nc43)s2)C1
InChIInChI=1S/C32H31N5O3S/c1-32(2,3)40-31(39)35-24-14-15-37(19-24)29(38)27-17-25-26(41-27)13-12-22-18-33-30(36-28(22)25)34-23-11-7-10-21(16-23)20-8-5-4-6-9-20/h4-13,16-18,24H,14-15,19H2,1-3H3,(H,35,39)(H,33,34,36)
InChIKeyLAXBHCJEDDPMNN-UHFFFAOYSA-N
XLogP6.99
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (CID 59262787) is tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(Nc5cccc(-c6ccccc6)c5)nc43)s2)C1.
What is the InChIKey of tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is LAXBHCJEDDPMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3S/c1-32(2,3)40-31(39)35-24-14-15-37(19-24)29(38)27-17-25-26(41-27)13-12-22-18-33-30(36-28(22)25)34-23-11-7-10-21(16-23)20-8-5-4-6-9-20/h4-13,16-18,24H,14-15,19H2,1-3H3,(H,35,39)(H,33,34,36).
What are the key properties of tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 565.70 g/mol, XLogP of 6.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-phenylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59262787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).