4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate

C34H37FN6O4S — CID 122437488

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCCN1CCN(CC)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C34H37FN6O4S/c1-4-40-16-17-41(5-2)32(42)30(40)21-10-13-24(14-11-21)36-31-33(43)39(3)20-27(37-31)22-12-15-25(35)26(18-22)38-34(44)45-29-19-23-8-6-7-9-28(23)46-29/h10-15,18-20,30H,4-9,16-17H2,1-3H3,(H,36,37)(H,38,44)
InChIKeyBGQAPCQCAOWPKQ-UHFFFAOYSA-N
MW644.77 g/mol
LogP6.11
Rot. Bonds8

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate

4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (PubChem CID 122437488) has the molecular formula C34H37FN6O4S and a molecular weight of 644.77 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
PubChem CID122437488
Molecular FormulaC34H37FN6O4S
Molecular Weight644.77 g/mol
Exact Mass644.26
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate
SMILESCCN1CCN(CC)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C34H37FN6O4S/c1-4-40-16-17-41(5-2)32(42)30(40)21-10-13-24(14-11-21)36-31-33(43)39(3)20-27(37-31)22-12-15-25(35)26(18-22)38-34(44)45-29-19-23-8-6-7-9-28(23)46-29/h10-15,18-20,30H,4-9,16-17H2,1-3H3,(H,36,37)(H,38,44)
InChIKeyBGQAPCQCAOWPKQ-UHFFFAOYSA-N
XLogP6.11
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.77
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate (CID 122437488) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is CCN1CCN(CC)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
The InChIKey is BGQAPCQCAOWPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O4S/c1-4-40-16-17-41(5-2)32(42)30(40)21-10-13-24(14-11-21)36-31-33(43)39(3)20-27(37-31)22-12-15-25(35)26(18-22)38-34(44)45-29-19-23-8-6-7-9-28(23)46-29/h10-15,18-20,30H,4-9,16-17H2,1-3H3,(H,36,37)(H,38,44).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate has a molecular weight of 644.77 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[5-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 122437488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).