prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate

C24H23N3O2S — CID 89085108

IUPACprop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESC=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(C(C)(C)C)c4)nc32)s1
InChIInChI=1S/C24H23N3O2S/c1-14(2)29-22(28)20-12-18-19(30-20)10-9-15-13-25-23(27-21(15)18)26-17-8-6-7-16(11-17)24(3,4)5/h6-13H,1H2,2-5H3,(H,25,26,27)
InChIKeyMTMRZRAGSSLBHW-UHFFFAOYSA-N
MW417.53 g/mol
LogP6.58
Rot. Bonds4

About prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate

prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate (PubChem CID 89085108) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate.

Molecular Properties

Compound Nameprop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate
PubChem CID89085108
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Nameprop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate
SMILESC=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(C(C)(C)C)c4)nc32)s1
InChIInChI=1S/C24H23N3O2S/c1-14(2)29-22(28)20-12-18-19(30-20)10-9-15-13-25-23(27-21(15)18)26-17-8-6-7-16(11-17)24(3,4)5/h6-13H,1H2,2-5H3,(H,25,26,27)
InChIKeyMTMRZRAGSSLBHW-UHFFFAOYSA-N
XLogP6.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The IUPAC name of prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate (CID 89085108) is prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate.
What is the SMILES notation for prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The canonical SMILES for prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate is C=C(C)OC(=O)c1cc2c(ccc3cnc(Nc4cccc(C(C)(C)C)c4)nc32)s1.
What is the InChIKey of prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
The InChIKey is MTMRZRAGSSLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c1-14(2)29-22(28)20-12-18-19(30-20)10-9-15-13-25-23(27-21(15)18)26-17-8-6-7-16(11-17)24(3,4)5/h6-13H,1H2,2-5H3,(H,25,26,27).
What are the key properties of prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate?
prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 6.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 2-(3-tert-butylanilino)thieno[2,3-h]quinazoline-8-carboxylate is sourced from PubChem (CID 89085108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).