ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate

C26H30N4O5S — CID 158583109

IUPACethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate
SMILES[H]/N=C1\c2cc(OC)c(OC)cc2NC(SCC(=O)OCC)N1CCCC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H30N4O5S/c1-4-35-24(32)15-36-26-29-19-14-23(34-3)22(33-2)13-17(19)25(27)30(26)11-7-10-21(31)20-12-16-8-5-6-9-18(16)28-20/h5-6,8-9,12-14,26-29H,4,7,10-11,15H2,1-3H3/b27-25+
InChIKeyHTMLKAAELZPOGB-IMVLJIQESA-N
MW510.62 g/mol
LogP4.48
Rot. Bonds11

About ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate

ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate (PubChem CID 158583109) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate
PubChem CID158583109
Molecular FormulaC26H30N4O5S
Molecular Weight510.62 g/mol
Exact Mass510.19
IUPAC Nameethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate
SMILES[H]/N=C1\c2cc(OC)c(OC)cc2NC(SCC(=O)OCC)N1CCCC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H30N4O5S/c1-4-35-24(32)15-36-26-29-19-14-23(34-3)22(33-2)13-17(19)25(27)30(26)11-7-10-21(31)20-12-16-8-5-6-9-18(16)28-20/h5-6,8-9,12-14,26-29H,4,7,10-11,15H2,1-3H3/b27-25+
InChIKeyHTMLKAAELZPOGB-IMVLJIQESA-N
XLogP4.48
TPSA116.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate (CID 158583109) is ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate is [H]/N=C1\c2cc(OC)c(OC)cc2NC(SCC(=O)OCC)N1CCCC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate?
The InChIKey is HTMLKAAELZPOGB-IMVLJIQESA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-4-35-24(32)15-36-26-29-19-14-23(34-3)22(33-2)13-17(19)25(27)30(26)11-7-10-21(31)20-12-16-8-5-6-9-18(16)28-20/h5-6,8-9,12-14,26-29H,4,7,10-11,15H2,1-3H3/b27-25+.
What are the key properties of ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate?
ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate has a molecular weight of 510.62 g/mol, XLogP of 4.48, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-imino-3-[4-(1H-indol-2-yl)-4-oxobutyl]-6,7-dimethoxy-1,2-dihydroquinazolin-2-yl]sulfanyl]acetate is sourced from PubChem (CID 158583109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).