tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate

C30H37N5O3S — CID 70947205

IUPACtert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(NC5C=CC=C(C(C)(C)C)C5)nc43)s2)C1
InChIInChI=1S/C30H37N5O3S/c1-29(2,3)19-8-7-9-20(14-19)32-27-31-16-18-10-11-23-22(25(18)34-27)15-24(39-23)26(36)35-13-12-21(17-35)33-28(37)38-30(4,5)6/h7-11,15-16,20-21H,12-14,17H2,1-6H3,(H,33,37)(H,31,32,34)
InChIKeyCQRLOURRIZATTP-UHFFFAOYSA-N
MW547.73 g/mol
LogP6.30
Rot. Bonds4

About tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 70947205) has the molecular formula C30H37N5O3S and a molecular weight of 547.73 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID70947205
Molecular FormulaC30H37N5O3S
Molecular Weight547.73 g/mol
Exact Mass547.26
IUPAC Nametert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(NC5C=CC=C(C(C)(C)C)C5)nc43)s2)C1
InChIInChI=1S/C30H37N5O3S/c1-29(2,3)19-8-7-9-20(14-19)32-27-31-16-18-10-11-23-22(25(18)34-27)15-24(39-23)26(36)35-13-12-21(17-35)33-28(37)38-30(4,5)6/h7-11,15-16,20-21H,12-14,17H2,1-6H3,(H,33,37)(H,31,32,34)
InChIKeyCQRLOURRIZATTP-UHFFFAOYSA-N
XLogP6.30
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.73
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (CID 70947205) is tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)c2cc3c(ccc4cnc(NC5C=CC=C(C(C)(C)C)C5)nc43)s2)C1.
What is the InChIKey of tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is CQRLOURRIZATTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O3S/c1-29(2,3)19-8-7-9-20(14-19)32-27-31-16-18-10-11-23-22(25(18)34-27)15-24(39-23)26(36)35-13-12-21(17-35)33-28(37)38-30(4,5)6/h7-11,15-16,20-21H,12-14,17H2,1-6H3,(H,33,37)(H,31,32,34).
What are the key properties of tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 547.73 g/mol, XLogP of 6.30, 4 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-[(5-tert-butylcyclohexa-2,4-dien-1-yl)amino]thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 70947205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).