2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H35N5O9S — CID 89257888

IUPAC2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1ccc(NC=S)cc1C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H35N5O9S/c1-38-19-3-2-17(25-16-39)12-18(19)23(24(36)37)29-10-8-27(14-21(32)33)6-4-26(13-20(30)31)5-7-28(9-11-29)15-22(34)35/h2-3,12,16,23H,4-11,13-15H2,1H3,(H,25,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyCFWGPOCUZXSPCC-UHFFFAOYSA-N
MW569.64 g/mol
LogP-0.33
Rot. Bonds12

About 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 89257888) has the molecular formula C24H35N5O9S and a molecular weight of 569.64 g/mol. Its IUPAC name is 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID89257888
Molecular FormulaC24H35N5O9S
Molecular Weight569.64 g/mol
Exact Mass569.22
IUPAC Name2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1ccc(NC=S)cc1C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H35N5O9S/c1-38-19-3-2-17(25-16-39)12-18(19)23(24(36)37)29-10-8-27(14-21(32)33)6-4-26(13-20(30)31)5-7-28(9-11-29)15-22(34)35/h2-3,12,16,23H,4-11,13-15H2,1H3,(H,25,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyCFWGPOCUZXSPCC-UHFFFAOYSA-N
XLogP-0.33
TPSA183.42 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-(5-isothiocyanato-2-methoxyphenyl)-2-(4,7,10-trimethyl-1,4,7,10-tetrazacyclododec-1-yl)acetic acid
CID 88977448
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CID 65055581
2-(2-chloro-3,4-dimethoxyphenyl)-2-(4-ethylpiperazin-1-yl)acetic acid
CID 83979248
(2R)-2-(5-chloro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetic acid
CID 97207767
2-pyrrolidin-1-yl-2-(2,4,5-trimethoxyphenyl)acetic acid
CID 43803535
N-(3,4-dimethoxyphenyl)methanethioamide
CID 23047574
2-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46999052
2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]acetic acid
CID 72932556
2-[1-(carboxymethyl)-5-methoxyindol-3-yl]-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45494588
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-phenylacetamide
CID 30621176
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
2-(3,6-dihydro-2H-pyridin-1-yl)-2-(2-methoxy-5-methylphenyl)acetic acid
CID 46992005

Frequently Asked Questions

What is the IUPAC name of 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 89257888) is 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1ccc(NC=S)cc1C(C(=O)O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is CFWGPOCUZXSPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O9S/c1-38-19-3-2-17(25-16-39)12-18(19)23(24(36)37)29-10-8-27(14-21(32)33)6-4-26(13-20(30)31)5-7-28(9-11-29)15-22(34)35/h2-3,12,16,23H,4-11,13-15H2,1H3,(H,25,39)(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 569.64 g/mol, XLogP of -0.33, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methanethioylamino)-2-methoxyphenyl]-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 89257888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).