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

C27H29N5O3S — CID 59262746

IUPACtert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccccc1Nc1ncc2ccc3sc(C(=O)N4CCC(NC(=O)OC(C)(C)C)C4)cc3c2n1
InChIInChI=1S/C27H29N5O3S/c1-16-7-5-6-8-20(16)30-25-28-14-17-9-10-21-19(23(17)31-25)13-22(36-21)24(33)32-12-11-18(15-32)29-26(34)35-27(2,3)4/h5-10,13-14,18H,11-12,15H2,1-4H3,(H,29,34)(H,28,30,31)
InChIKeyVINMVSOXPKGEKE-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.64
Rot. Bonds4

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

tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 59262746) has the molecular formula C27H29N5O3S and a molecular weight of 503.63 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID59262746
Molecular FormulaC27H29N5O3S
Molecular Weight503.63 g/mol
Exact Mass503.20
IUPAC Nametert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCc1ccccc1Nc1ncc2ccc3sc(C(=O)N4CCC(NC(=O)OC(C)(C)C)C4)cc3c2n1
InChIInChI=1S/C27H29N5O3S/c1-16-7-5-6-8-20(16)30-25-28-14-17-9-10-21-19(23(17)31-25)13-22(36-21)24(33)32-12-11-18(15-32)29-26(34)35-27(2,3)4/h5-10,13-14,18H,11-12,15H2,1-4H3,(H,29,34)(H,28,30,31)
InChIKeyVINMVSOXPKGEKE-UHFFFAOYSA-N
XLogP5.64
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.64
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-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate (CID 59262746) is tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is Cc1ccccc1Nc1ncc2ccc3sc(C(=O)N4CCC(NC(=O)OC(C)(C)C)C4)cc3c2n1.
What is the InChIKey of tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is VINMVSOXPKGEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3S/c1-16-7-5-6-8-20(16)30-25-28-14-17-9-10-21-19(23(17)31-25)13-22(36-21)24(33)32-12-11-18(15-32)29-26(34)35-27(2,3)4/h5-10,13-14,18H,11-12,15H2,1-4H3,(H,29,34)(H,28,30,31).
What are the key properties of tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[2-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 503.63 g/mol, XLogP of 5.64, 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-(2-methylanilino)thieno[2,3-h]quinazoline-8-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 59262746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).