2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid

C21H26N5O4S+ — CID 135998151

IUPAC2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)NCC(=O)O)CC1
InChIInChI=1S/C21H25N5O4S/c1-14-11-15-19(23-16-5-3-4-6-17(16)24-20(15)31-14)25-7-9-26(2,10-8-25)13-30-21(29)22-12-18(27)28/h3-6,11H,7-10,12-13H2,1-2H3,(H2-,22,23,24,27,28,29)/p+1
InChIKeyDFLMUYZWGXCMJA-UHFFFAOYSA-O
MW444.54 g/mol
LogP2.72
Rot. Bonds4

About 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid

2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid (PubChem CID 135998151) has the molecular formula C21H26N5O4S+ and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid
PubChem CID135998151
Molecular FormulaC21H26N5O4S+
Molecular Weight444.54 g/mol
Exact Mass444.17
IUPAC Name2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid
SMILESCc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)NCC(=O)O)CC1
InChIInChI=1S/C21H25N5O4S/c1-14-11-15-19(23-16-5-3-4-6-17(16)24-20(15)31-14)25-7-9-26(2,10-8-25)13-30-21(29)22-12-18(27)28/h3-6,11H,7-10,12-13H2,1-2H3,(H2-,22,23,24,27,28,29)/p+1
InChIKeyDFLMUYZWGXCMJA-UHFFFAOYSA-O
XLogP2.72
TPSA103.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid (CID 135998151) is 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid is Cc1cc2c(s1)Nc1ccccc1N=C2N1CC[N+](C)(COC(=O)NCC(=O)O)CC1.
What is the InChIKey of 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid?
The InChIKey is DFLMUYZWGXCMJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25N5O4S/c1-14-11-15-19(23-16-5-3-4-6-17(16)24-20(15)31-14)25-7-9-26(2,10-8-25)13-30-21(29)22-12-18(27)28/h3-6,11H,7-10,12-13H2,1-2H3,(H2-,22,23,24,27,28,29)/p+1.
What are the key properties of 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid?
2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid has a molecular weight of 444.54 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methoxycarbonylamino]acetic acid is sourced from PubChem (CID 135998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).